2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane

C60H103FN4O3S — CID 156646004

IUPAC2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane
SMILESC=CCC.CC(=C1CC1)C1CCCN1C.CC(C)(C)C.CC/C=C(/NCC=O)C(N)Cc1cccc(CN)c1.CC1CCC1.CCC(C)/C=C(/C)c1cc(F)ccc1C.COCC(=O)C1CCC1.S
InChIInChI=1S/C15H23N3O.C14H19F.C10H17N.C7H12O2.C5H10.C5H12.C4H8.H2S/c1-2-4-15(18-7-8-19)14(17)10-12-5-3-6-13(9-12)11-16;1-5-10(2)8-12(4)14-9-13(15)7-6-11(14)3;1-8(9-5-6-9)10-4-3-7-11(10)2;1-9-5-7(8)6-3-2-4-6;1-5-3-2-4-5;1-5(2,3)4;1-3-4-2;/h3-6,8-9,14,18H,2,7,10-11,16-17H2,1H3;6-10H,5H2,1-4H3;10H,3-7H2,1-2H3;6H,2-5H2,1H3;5H,2-4H2,1H3;1-4H3;3H,1,4H2,2H3;1H2/b15-4+;12-8-;;;;;;
InChIKeyBUVYQGYVSDKCAC-HXPNCHBLSA-N
MW979.57 g/mol
LogP14.43
Rot. Bonds16

About 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane

2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane (PubChem CID 156646004) has the molecular formula C60H103FN4O3S and a molecular weight of 979.57 g/mol. Its IUPAC name is 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane.

Molecular Properties

Compound Name2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane
PubChem CID156646004
Molecular FormulaC60H103FN4O3S
Molecular Weight979.57 g/mol
Exact Mass978.77
IUPAC Name2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane
SMILESC=CCC.CC(=C1CC1)C1CCCN1C.CC(C)(C)C.CC/C=C(/NCC=O)C(N)Cc1cccc(CN)c1.CC1CCC1.CCC(C)/C=C(/C)c1cc(F)ccc1C.COCC(=O)C1CCC1.S
InChIInChI=1S/C15H23N3O.C14H19F.C10H17N.C7H12O2.C5H10.C5H12.C4H8.H2S/c1-2-4-15(18-7-8-19)14(17)10-12-5-3-6-13(9-12)11-16;1-5-10(2)8-12(4)14-9-13(15)7-6-11(14)3;1-8(9-5-6-9)10-4-3-7-11(10)2;1-9-5-7(8)6-3-2-4-6;1-5-3-2-4-5;1-5(2,3)4;1-3-4-2;/h3-6,8-9,14,18H,2,7,10-11,16-17H2,1H3;6-10H,5H2,1-4H3;10H,3-7H2,1-2H3;6H,2-5H2,1H3;5H,2-4H2,1H3;1-4H3;3H,1,4H2,2H3;1H2/b15-4+;12-8-;;;;;;
InChIKeyBUVYQGYVSDKCAC-HXPNCHBLSA-N
XLogP14.43
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.57
LogP ≤ 514.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane?
The IUPAC name of 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane (CID 156646004) is 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane.
What is the SMILES notation for 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane?
The canonical SMILES for 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane is C=CCC.CC(=C1CC1)C1CCCN1C.CC(C)(C)C.CC/C=C(/NCC=O)C(N)Cc1cccc(CN)c1.CC1CCC1.CCC(C)/C=C(/C)c1cc(F)ccc1C.COCC(=O)C1CCC1.S.
What is the InChIKey of 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane?
The InChIKey is BUVYQGYVSDKCAC-HXPNCHBLSA-N. The full InChI is InChI=1S/C15H23N3O.C14H19F.C10H17N.C7H12O2.C5H10.C5H12.C4H8.H2S/c1-2-4-15(18-7-8-19)14(17)10-12-5-3-6-13(9-12)11-16;1-5-10(2)8-12(4)14-9-13(15)7-6-11(14)3;1-8(9-5-6-9)10-4-3-7-11(10)2;1-9-5-7(8)6-3-2-4-6;1-5-3-2-4-5;1-5(2,3)4;1-3-4-2;/h3-6,8-9,14,18H,2,7,10-11,16-17H2,1H3;6-10H,5H2,1-4H3;10H,3-7H2,1-2H3;6H,2-5H2,1H3;5H,2-4H2,1H3;1-4H3;3H,1,4H2,2H3;1H2/b15-4+;12-8-;;;;;;.
What are the key properties of 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane?
2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane has a molecular weight of 979.57 g/mol, XLogP of 14.43, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-amino-1-[3-(aminomethyl)phenyl]hex-3-en-3-yl]amino]acetaldehyde;but-1-ene;1-cyclobutyl-2-methoxyethanone;2-(1-cyclopropylideneethyl)-1-methylpyrrolidine;2,2-dimethylpropane;4-fluoro-1-methyl-2-[(Z)-4-methylhex-2-en-2-yl]benzene;methylcyclobutane;sulfane is sourced from PubChem (CID 156646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).