2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde

C29H61N5O3S — CID 163386560

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde
SMILESCC.CC(C)(C)C(C=O)N(N)/C=C(\N)C1CC1.CCSC1CCCCC1NC.CN1CCCC1C=O.CO
InChIInChI=1S/C11H21N3O.C9H19NS.C6H11NO.C2H6.CH4O/c1-11(2,3)10(7-15)14(13)6-9(12)8-4-5-8;1-3-11-9-7-5-4-6-8(9)10-2;1-7-4-2-3-6(7)5-8;2*1-2/h6-8,10H,4-5,12-13H2,1-3H3;8-10H,3-7H2,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3/b9-6-;;;;
InChIKeyGHABNIOKHZJTBW-ZEBPLTAOSA-N
MW559.91 g/mol
LogP4.17
Rot. Bonds8

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde (PubChem CID 163386560) has the molecular formula C29H61N5O3S and a molecular weight of 559.91 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde
PubChem CID163386560
Molecular FormulaC29H61N5O3S
Molecular Weight559.91 g/mol
Exact Mass559.45
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde
SMILESCC.CC(C)(C)C(C=O)N(N)/C=C(\N)C1CC1.CCSC1CCCCC1NC.CN1CCCC1C=O.CO
InChIInChI=1S/C11H21N3O.C9H19NS.C6H11NO.C2H6.CH4O/c1-11(2,3)10(7-15)14(13)6-9(12)8-4-5-8;1-3-11-9-7-5-4-6-8(9)10-2;1-7-4-2-3-6(7)5-8;2*1-2/h6-8,10H,4-5,12-13H2,1-3H3;8-10H,3-7H2,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3/b9-6-;;;;
InChIKeyGHABNIOKHZJTBW-ZEBPLTAOSA-N
XLogP4.17
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.91
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;2-cyclopropyl-1-methylpyrrolidine;formamide
CID 163302941
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine
CID 163386904
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
CID 163300619
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 171105326
2-amino-N-(2-ethylsulfanylcyclopentyl)-3-methylbutanamide;hydrochloride
CID 119343710
N-[(1S,2R)-2-ethylsulfanylcyclohexyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 96529679
2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337965
(2R)-2-amino-N-(2-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119337969
2-ethylsulfanyl-N-(3-methylbutan-2-yl)cyclohexan-1-amine
CID 115727024
N-(2-ethylsulfanylcyclohexyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111841200
methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
CID 64613332
2-amino-N-(2-ethylsulfanylcyclohexyl)acetamide
CID 119337962

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde (CID 163386560) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde is CC.CC(C)(C)C(C=O)N(N)/C=C(\N)C1CC1.CCSC1CCCCC1NC.CN1CCCC1C=O.CO.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde?
The InChIKey is GHABNIOKHZJTBW-ZEBPLTAOSA-N. The full InChI is InChI=1S/C11H21N3O.C9H19NS.C6H11NO.C2H6.CH4O/c1-11(2,3)10(7-15)14(13)6-9(12)8-4-5-8;1-3-11-9-7-5-4-6-8(9)10-2;1-7-4-2-3-6(7)5-8;2*1-2/h6-8,10H,4-5,12-13H2,1-3H3;8-10H,3-7H2,1-2H3;5-6H,2-4H2,1H3;1-2H3;2H,1H3/b9-6-;;;;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 559.91 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanal;ethane;2-ethylsulfanyl-N-methylcyclohexan-1-amine;methanol;1-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 163386560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).