5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine

C13H14ClN — CID 67918445

IUPAC5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C13H14ClN/c1-13(15)8-7-11(12(14)9-13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3
InChIKeySVEOSNZXOKQRBU-UHFFFAOYSA-N
MW219.72 g/mol
LogP3.31
Rot. Bonds1

About 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine

5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 67918445) has the molecular formula C13H14ClN and a molecular weight of 219.72 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine
PubChem CID67918445
Molecular FormulaC13H14ClN
Molecular Weight219.72 g/mol
Exact Mass219.08
IUPAC Name5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC(c2ccccc2)=C(Cl)C1
InChIInChI=1S/C13H14ClN/c1-13(15)8-7-11(12(14)9-13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3
InChIKeySVEOSNZXOKQRBU-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine (CID 67918445) is 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine is CC1(N)C=CC(c2ccccc2)=C(Cl)C1.
What is the InChIKey of 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is SVEOSNZXOKQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN/c1-13(15)8-7-11(12(14)9-13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3.
What are the key properties of 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine?
5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 219.72 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).