3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde

C18H27NO — CID 154977064

IUPAC3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde
SMILESCC(C)C(NCc1ccccc1)C1CCCC(C=O)C1
InChIInChI=1S/C18H27NO/c1-14(2)18(17-10-6-9-16(11-17)13-20)19-12-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3
InChIKeyVSHQKCABMOWKCO-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.81
Rot. Bonds6

About 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde

3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde (PubChem CID 154977064) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde
PubChem CID154977064
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde
SMILESCC(C)C(NCc1ccccc1)C1CCCC(C=O)C1
InChIInChI=1S/C18H27NO/c1-14(2)18(17-10-6-9-16(11-17)13-20)19-12-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3
InChIKeyVSHQKCABMOWKCO-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-cyclopentylpropan-2-amine
CID 71379591
2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate
CID 53234209
N-benzyl-3-cyclobutyl-1,1-dimethoxypropan-2-amine
CID 46855579
3-[1-(furan-2-yl)ethyl]cyclohexane-1-carbaldehyde
CID 151767410
(1S)-3-phenylcyclohexane-1-carbaldehyde
CID 57073826
(1R)-N-benzyl-1-[(3R,5S)-3,5-dimethylcyclohexyl]ethanamine
CID 125423706
3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde
CID 88986054
2-(benzylamino)-2-(propan-2-ylamino)acetaldehyde
CID 134382885
N-benzyl-1-cyclopropyl-2,2-difluoroethanamine
CID 131114338
N-benzyl-1-(oxan-3-yl)ethanamine
CID 130667431
N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
N-benzyl-1-(1-cyclobutylethyl)-5-propan-2-ylpiperidin-3-amine
CID 83993954

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde (CID 154977064) is 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde is CC(C)C(NCc1ccccc1)C1CCCC(C=O)C1.
What is the InChIKey of 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde?
The InChIKey is VSHQKCABMOWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14(2)18(17-10-6-9-16(11-17)13-20)19-12-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-19H,6,9-12H2,1-2H3.
What are the key properties of 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde?
3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde has a molecular weight of 273.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzylamino)-2-methylpropyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 154977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).