4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine

C17H36N2 — CID 102627751

IUPAC4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCCCCCC(C)NCC1CCC(N)C(C)C1(C)C
InChIInChI=1S/C17H36N2/c1-6-7-8-9-13(2)19-12-15-10-11-16(18)14(3)17(15,4)5/h13-16,19H,6-12,18H2,1-5H3
InChIKeyZRYNFRXMKPSINJ-UHFFFAOYSA-N
MW268.49 g/mol
LogP3.94
Rot. Bonds7

About 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine

4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 102627751) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine
PubChem CID102627751
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine
SMILESCCCCCC(C)NCC1CCC(N)C(C)C1(C)C
InChIInChI=1S/C17H36N2/c1-6-7-8-9-13(2)19-12-15-10-11-16(18)14(3)17(15,4)5/h13-16,19H,6-12,18H2,1-5H3
InChIKeyZRYNFRXMKPSINJ-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylcyclohexyl)methyl]nonan-2-amine
CID 63464065
N-[(2-methylcyclohexyl)methyl]nonan-2-amine
CID 63455367
N-(cyclobutylmethyl)octan-2-amine
CID 43298239
N-[(5,5-dimethyloxolan-2-yl)methyl]octan-2-amine
CID 116521320
N-(2-bicyclo[2.2.1]heptanylmethyl)octan-2-amine
CID 55232030
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]octan-2-amine
CID 60855640
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
4-[[ethyl(2-methylbutyl)amino]methyl]-2,3,3-trimethylcyclohexan-1-amine
CID 102627942
(2R)-N-[[(2S)-oxolan-2-yl]methyl]octan-2-amine
CID 28879278

Frequently Asked Questions

What is the IUPAC name of 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine (CID 102627751) is 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine is CCCCCC(C)NCC1CCC(N)C(C)C1(C)C.
What is the InChIKey of 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is ZRYNFRXMKPSINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-6-7-8-9-13(2)19-12-15-10-11-16(18)14(3)17(15,4)5/h13-16,19H,6-12,18H2,1-5H3.
What are the key properties of 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine?
4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 268.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptan-2-ylamino)methyl]-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 102627751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).