2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine

C13H19N — CID 89394707

IUPAC2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1C=C(C2=C(N)CCC=C2)CCC1
InChIInChI=1S/C13H19N/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14/h2,7,9-10H,3-6,8,14H2,1H3/t10-/m0/s1
InChIKeyUXWABGLWGMLQKZ-JTQLQIEISA-N
MW189.30 g/mol
LogP3.30
Rot. Bonds1

About 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine

2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 89394707) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
PubChem CID89394707
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1C=C(C2=C(N)CCC=C2)CCC1
InChIInChI=1S/C13H19N/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14/h2,7,9-10H,3-6,8,14H2,1H3/t10-/m0/s1
InChIKeyUXWABGLWGMLQKZ-JTQLQIEISA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine (CID 89394707) is 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine is C[C@@H]1C=C(C2=C(N)CCC=C2)CCC1.
What is the InChIKey of 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is UXWABGLWGMLQKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14/h2,7,9-10H,3-6,8,14H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 189.30 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89394707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).