1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine

C14H14ClN — CID 57353442

IUPAC1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C14H14ClN/c15-14(16)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11,16H2
InChIKeyPQVAFSIIVICNNJ-UHFFFAOYSA-N
MW231.73 g/mol
LogP3.48
Rot. Bonds2

About 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine

1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine (PubChem CID 57353442) has the molecular formula C14H14ClN and a molecular weight of 231.73 g/mol. Its IUPAC name is 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
PubChem CID57353442
Molecular FormulaC14H14ClN
Molecular Weight231.73 g/mol
Exact Mass231.08
IUPAC Name1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(Cl)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C14H14ClN/c15-14(16)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11,16H2
InChIKeyPQVAFSIIVICNNJ-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5,5-dichloro-2-(2-phenylethenyl)cyclohexa-1,3-diene
CID 152771326
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-ol
CID 70055728
2,5,5-tris(2-phenylethenyl)cyclohexa-1,3-diene
CID 154438917
1-N',1-N'-dimethyl-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-diamine
CID 174761842
trihydroxy-[4-(2-phenylethenyl)-1-trihydroxysilylcyclohexa-2,4-dien-1-yl]silane
CID 70014607
N,N-diphenyl-1,4-bis[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 70267811
N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 87199171
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
(1E,3Z)-2-[(E)-2-phenylethenyl]cyclonona-1,3-diene
CID 102473410
4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 143367130
1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole
CID 70039817

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine (CID 57353442) is 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine is NC1(Cl)C=CC(C=Cc2ccccc2)=CC1.
What is the InChIKey of 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is PQVAFSIIVICNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN/c15-14(16)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11,16H2.
What are the key properties of 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine?
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 231.73 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 57353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).