2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine

C20H27N — CID 71234895

IUPAC2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1CC(C2=C(N)CCC=C2)=C[C@@](C)(C2C=CC=CC2)C1
InChIInChI=1S/C20H27N/c1-15-12-16(18-10-6-7-11-19(18)21)14-20(2,13-15)17-8-4-3-5-9-17/h3-6,8,10,14-15,17H,7,9,11-13,21H2,1-2H3/t15-,17?,20+/m1/s1
InChIKeyPKPOSGCARPCJAF-GZRWEBKMSA-N
MW281.44 g/mol
LogP5.04
Rot. Bonds2

About 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine

2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 71234895) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
PubChem CID71234895
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine
SMILESC[C@@H]1CC(C2=C(N)CCC=C2)=C[C@@](C)(C2C=CC=CC2)C1
InChIInChI=1S/C20H27N/c1-15-12-16(18-10-6-7-11-19(18)21)14-20(2,13-15)17-8-4-3-5-9-17/h3-6,8,10,14-15,17H,7,9,11-13,21H2,1-2H3/t15-,17?,20+/m1/s1
InChIKeyPKPOSGCARPCJAF-GZRWEBKMSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine (CID 71234895) is 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine is C[C@@H]1CC(C2=C(N)CCC=C2)=C[C@@](C)(C2C=CC=CC2)C1.
What is the InChIKey of 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is PKPOSGCARPCJAF-GZRWEBKMSA-N. The full InChI is InChI=1S/C20H27N/c1-15-12-16(18-10-6-7-11-19(18)21)14-20(2,13-15)17-8-4-3-5-9-17/h3-6,8,10,14-15,17H,7,9,11-13,21H2,1-2H3/t15-,17?,20+/m1/s1.
What are the key properties of 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine?
2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 281.44 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3-cyclohexa-2,4-dien-1-yl-3,5-dimethylcyclohexen-1-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 71234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).