2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane

C49H102N4O — CID 143362563

IUPAC2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane
SMILESC=C(C)C(=C)N.C=C(C)NC(CCC)C(C)C.C=C(C)NCC1[C@@H](C(C)C(C)=O)C1(C)C.CC.CCC.CCCC1CCC1.CCCCCC(C)(C)CN
InChIInChI=1S/C13H23NO.C10H21N.C9H21N.C7H14.C5H9N.C3H8.C2H6/c1-8(2)14-7-11-12(13(11,5)6)9(3)10(4)15;1-6-7-10(8(2)3)11-9(4)5;1-4-5-6-7-9(2,3)8-10;1-2-4-7-5-3-6-7;1-4(2)5(3)6;1-3-2;1-2/h9,11-12,14H,1,7H2,2-6H3;8,10-11H,4,6-7H2,1-3,5H3;4-8,10H2,1-3H3;7H,2-6H2,1H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/t9?,11?,12-;;;;;;/m1....../s1
InChIKeyASMAMXQSCLXIAQ-XTAOEVHFSA-N
MW763.38 g/mol
LogP14.16
Rot. Bonds18

About 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane

2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane (PubChem CID 143362563) has the molecular formula C49H102N4O and a molecular weight of 763.38 g/mol. Its IUPAC name is 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane.

Molecular Properties

Compound Name2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane
PubChem CID143362563
Molecular FormulaC49H102N4O
Molecular Weight763.38 g/mol
Exact Mass762.81
IUPAC Name2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane
SMILESC=C(C)C(=C)N.C=C(C)NC(CCC)C(C)C.C=C(C)NCC1[C@@H](C(C)C(C)=O)C1(C)C.CC.CCC.CCCC1CCC1.CCCCCC(C)(C)CN
InChIInChI=1S/C13H23NO.C10H21N.C9H21N.C7H14.C5H9N.C3H8.C2H6/c1-8(2)14-7-11-12(13(11,5)6)9(3)10(4)15;1-6-7-10(8(2)3)11-9(4)5;1-4-5-6-7-9(2,3)8-10;1-2-4-7-5-3-6-7;1-4(2)5(3)6;1-3-2;1-2/h9,11-12,14H,1,7H2,2-6H3;8,10-11H,4,6-7H2,1-3,5H3;4-8,10H2,1-3H3;7H,2-6H2,1H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/t9?,11?,12-;;;;;;/m1....../s1
InChIKeyASMAMXQSCLXIAQ-XTAOEVHFSA-N
XLogP14.16
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.38
LogP ≤ 514.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane with MolForge

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

Launch Full Analysis

Related Compounds

4-(cyclobutylmethyl)-3-methylidenehex-1-en-2-amine;N,3-dimethylbut-1-en-2-amine;N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-N,4,4-trimethyl-3-[1-(2,3,3-trimethylbutylamino)ethenylamino]pentanamide;ethane
CID 143362551
2,2-dimethyloctan-1-amine
CID 62739423
2-amino-2-cyclopropyl-N-hexan-2-ylpropanamide
CID 62198947
carbonyl dichloride;pentylcyclohexane
CID 19977556
5-cyclopropyl-4-methyl-3-methylidenepent-1-en-2-amine;6-(3-ethyl-2,2-dimethylcyclopropyl)-2,2,5-trimethyl-4,7-dimethylidene-N-prop-1-en-2-ylnon-8-en-3-amine;4-methylidenehexylcyclopentane
CID 143358126
N-(2,2-dimethylhexyl)-2-methylprop-2-enamide
CID 129167634
(2S)-2-amino-N-(2-cyclobutylethyl)pentanamide
CID 107570634
2-(ethylamino)tetradecan-2-ol;2-methylprop-2-enoic acid
CID 175185966
2-methyl-2-(4-propylpiperidin-1-yl)heptan-1-amine
CID 80557657
4-amino-N-(2,2-dimethylheptyl)-2-methylbutanamide
CID 80544365
2-methyl-2-N-propan-2-yloctane-1,2-diamine
CID 62066797
2-(carbamoylamino)-N-(piperidin-3-ylmethyl)hexanamide;hydrochloride
CID 119460747

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane?
The IUPAC name of 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane (CID 143362563) is 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane.
What is the SMILES notation for 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane?
The canonical SMILES for 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane is C=C(C)C(=C)N.C=C(C)NC(CCC)C(C)C.C=C(C)NCC1[C@@H](C(C)C(C)=O)C1(C)C.CC.CCC.CCCC1CCC1.CCCCCC(C)(C)CN.
What is the InChIKey of 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane?
The InChIKey is ASMAMXQSCLXIAQ-XTAOEVHFSA-N. The full InChI is InChI=1S/C13H23NO.C10H21N.C9H21N.C7H14.C5H9N.C3H8.C2H6/c1-8(2)14-7-11-12(13(11,5)6)9(3)10(4)15;1-6-7-10(8(2)3)11-9(4)5;1-4-5-6-7-9(2,3)8-10;1-2-4-7-5-3-6-7;1-4(2)5(3)6;1-3-2;1-2/h9,11-12,14H,1,7H2,2-6H3;8,10-11H,4,6-7H2,1-3,5H3;4-8,10H2,1-3H3;7H,2-6H2,1H3;1,3,6H2,2H3;3H2,1-2H3;1-2H3/t9?,11?,12-;;;;;;/m1....../s1.
What are the key properties of 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane?
2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane has a molecular weight of 763.38 g/mol, XLogP of 14.16, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptan-1-amine;3-[(1S)-2,2-dimethyl-3-[(prop-1-en-2-ylamino)methyl]cyclopropyl]butan-2-one;ethane;3-methylbuta-1,3-dien-2-amine;2-methyl-N-prop-1-en-2-ylhexan-3-amine;propane;propylcyclobutane is sourced from PubChem (CID 143362563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).