4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine

C13H12ClN — CID 163807139

IUPAC4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine
SMILESNC1(c2ccccc2)C=CC=C(Cl)C=C1
InChIInChI=1S/C13H12ClN/c14-12-7-4-9-13(15,10-8-12)11-5-2-1-3-6-11/h1-10H,15H2
InChIKeyNJZJMXPQGUVDLK-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.09
Rot. Bonds1

About 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine

4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine (PubChem CID 163807139) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine
PubChem CID163807139
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine
SMILESNC1(c2ccccc2)C=CC=C(Cl)C=C1
InChIInChI=1S/C13H12ClN/c14-12-7-4-9-13(15,10-8-12)11-5-2-1-3-6-11/h1-10H,15H2
InChIKeyNJZJMXPQGUVDLK-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
CID 67981012
(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
5-chloro-1-phenylcyclohexa-2,4-dien-1-ol
CID 151690344
2,5-dichloro-5-phenylcyclohexa-1,3-diene;1,1,1-trichloroethane
CID 175064674
chlorocyclooctatetraene
CID 12579402
chlorocyclooctatetraene
CID 173323367
CID 157478328
CID 157478328
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
1,4-bis(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)naphthalene
CID 144703387
4-phenylcuban-1-amine
CID 102362508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine (CID 163807139) is 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine is NC1(c2ccccc2)C=CC=C(Cl)C=C1.
What is the InChIKey of 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine?
The InChIKey is NJZJMXPQGUVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c14-12-7-4-9-13(15,10-8-12)11-5-2-1-3-6-11/h1-10H,15H2.
What are the key properties of 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine?
4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine has a molecular weight of 217.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-phenylcyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 163807139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).