N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine

C19H39N — CID 81030002

IUPACN-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)C)CC1CCC(C)(C)C
InChIInChI=1S/C19H39N/c1-7-12-20-14-18-9-8-16(15(2)3)13-17(18)10-11-19(4,5)6/h15-18,20H,7-14H2,1-6H3
InChIKeyWBZSQYHHIKLWTB-UHFFFAOYSA-N
MW281.53 g/mol
LogP5.50
Rot. Bonds7

About N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine

N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine (PubChem CID 81030002) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
PubChem CID81030002
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC NameN-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)C)CC1CCC(C)(C)C
InChIInChI=1S/C19H39N/c1-7-12-20-14-18-9-8-16(15(2)3)13-17(18)10-11-19(4,5)6/h15-18,20H,7-14H2,1-6H3
InChIKeyWBZSQYHHIKLWTB-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-methylbut-3-enyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 114477770
N-methyl-1-(4-propan-2-yl-2-propylcyclohexyl)methanamine
CID 81028967
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-ol
CID 63459622
1-[2-(3-methoxy-3-methylbutyl)-4-propan-2-ylcyclohexyl]-N-methylmethanamine
CID 103020146
2-methyl-N-[(2-pentyl-4-propan-2-ylcyclohexyl)methyl]propan-1-amine
CID 81030526
N-[[2-(3,3-dimethylbutyl)-4-ethylcyclohexyl]methyl]ethanamine
CID 81031709
N-[(2-but-3-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 81030000
N-[[2-(4-methoxybutan-2-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 116500524
N-[[2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 107059337
N-[[2-(2-methylpropyl)-4-propan-2-ylcyclohexyl]methyl]ethanamine
CID 81029701
N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 113374690
N-[[2-(3-methylbutyl)-4-propylcyclohexyl]methyl]propan-1-amine
CID 81029901

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine (CID 81030002) is N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C(C)C)CC1CCC(C)(C)C.
What is the InChIKey of N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The InChIKey is WBZSQYHHIKLWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N/c1-7-12-20-14-18-9-8-16(15(2)3)13-17(18)10-11-19(4,5)6/h15-18,20H,7-14H2,1-6H3.
What are the key properties of N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine has a molecular weight of 281.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81030002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).