1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine

C28H26ClN — CID 145299888

IUPAC1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine
SMILESCc1cccc(-c2cccc(Cl)c2)c1.N/C(=C\Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N.C13H11Cl/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h1-10,12H,11,16H2;2-9H,1H3/b15-12-;
InChIKeyIQPKLEBQNOHDCF-OBBOLZQKSA-N
MW411.98 g/mol
LogP7.54
Rot. Bonds4

About 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine

1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine (PubChem CID 145299888) has the molecular formula C28H26ClN and a molecular weight of 411.98 g/mol. Its IUPAC name is 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine.

Molecular Properties

Compound Name1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine
PubChem CID145299888
Molecular FormulaC28H26ClN
Molecular Weight411.98 g/mol
Exact Mass411.18
IUPAC Name1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine
SMILESCc1cccc(-c2cccc(Cl)c2)c1.N/C(=C\Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H15N.C13H11Cl/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h1-10,12H,11,16H2;2-9H,1H3/b15-12-;
InChIKeyIQPKLEBQNOHDCF-OBBOLZQKSA-N
XLogP7.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine?
The IUPAC name of 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine (CID 145299888) is 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine.
What is the SMILES notation for 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine?
The canonical SMILES for 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine is Cc1cccc(-c2cccc(Cl)c2)c1.N/C(=C\Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine?
The InChIKey is IQPKLEBQNOHDCF-OBBOLZQKSA-N. The full InChI is InChI=1S/C15H15N.C13H11Cl/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h1-10,12H,11,16H2;2-9H,1H3/b15-12-;.
What are the key properties of 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine?
1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine has a molecular weight of 411.98 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine is sourced from PubChem (CID 145299888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).