N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine

C16H27N — CID 123402706

IUPACN-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine
SMILESCC(CC1CCCCC1)NCC1=CCC=CC1
InChIInChI=1S/C16H27N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h3,6,11,14-15,17H,2,4-5,7-10,12-13H2,1H3
InChIKeyURKDWXKOHWKEGA-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.21
Rot. Bonds5

About N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine

N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine (PubChem CID 123402706) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine
PubChem CID123402706
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC NameN-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine
SMILESCC(CC1CCCCC1)NCC1=CCC=CC1
InChIInChI=1S/C16H27N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h3,6,11,14-15,17H,2,4-5,7-10,12-13H2,1H3
InChIKeyURKDWXKOHWKEGA-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine?
The IUPAC name of N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine (CID 123402706) is N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine.
What is the SMILES notation for N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine?
The canonical SMILES for N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine is CC(CC1CCCCC1)NCC1=CCC=CC1.
What is the InChIKey of N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine?
The InChIKey is URKDWXKOHWKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h3,6,11,14-15,17H,2,4-5,7-10,12-13H2,1H3.
What are the key properties of N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine?
N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine has a molecular weight of 233.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,4-dien-1-ylmethyl)-1-cyclohexylpropan-2-amine is sourced from PubChem (CID 123402706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).