(1S)-1-phenylcyclohexa-2,4-dien-1-amine

C12H13N — CID 97049769

IUPAC(1S)-1-phenylcyclohexa-2,4-dien-1-amine
SMILESN[C@]1(c2ccccc2)C=CC=CC1
InChIInChI=1S/C12H13N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1-9H,10,13H2/t12-/m1/s1
InChIKeyKJOKQEYSFXGYKR-GFCCVEGCSA-N
MW171.24 g/mol
LogP2.36
Rot. Bonds1

About (1S)-1-phenylcyclohexa-2,4-dien-1-amine

(1S)-1-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 97049769) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (1S)-1-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-1-phenylcyclohexa-2,4-dien-1-amine
PubChem CID97049769
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(1S)-1-phenylcyclohexa-2,4-dien-1-amine
SMILESN[C@]1(c2ccccc2)C=CC=CC1
InChIInChI=1S/C12H13N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1-9H,10,13H2/t12-/m1/s1
InChIKeyKJOKQEYSFXGYKR-GFCCVEGCSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-1-phenylcyclohexa-2,4-dien-1-amine (CID 97049769) is (1S)-1-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-1-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-1-phenylcyclohexa-2,4-dien-1-amine is N[C@]1(c2ccccc2)C=CC=CC1.
What is the InChIKey of (1S)-1-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is KJOKQEYSFXGYKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1-9H,10,13H2/t12-/m1/s1.
What are the key properties of (1S)-1-phenylcyclohexa-2,4-dien-1-amine?
(1S)-1-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 171.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 97049769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).