N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine

C25H28ClN — CID 143150716

IUPACN-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine
SMILESCCC(NCCC(C1=CCC=CC=C1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN/c1-2-25(22-14-16-23(26)17-15-22)27-19-18-24(21-12-8-5-9-13-21)20-10-6-3-4-7-11-20/h3-6,8-17,24-25,27H,2,7,18-19H2,1H3
InChIKeyMEPXCFWEHHEKPQ-UHFFFAOYSA-N
MW377.96 g/mol
LogP7.00
Rot. Bonds8

About N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine

N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine (PubChem CID 143150716) has the molecular formula C25H28ClN and a molecular weight of 377.96 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine
PubChem CID143150716
Molecular FormulaC25H28ClN
Molecular Weight377.96 g/mol
Exact Mass377.19
IUPAC NameN-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine
SMILESCCC(NCCC(C1=CCC=CC=C1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN/c1-2-25(22-14-16-23(26)17-15-22)27-19-18-24(21-12-8-5-9-13-21)20-10-6-3-4-7-11-20/h3-6,8-17,24-25,27H,2,7,18-19H2,1H3
InChIKeyMEPXCFWEHHEKPQ-UHFFFAOYSA-N
XLogP7.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.96
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine (CID 143150716) is N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine is CCC(NCCC(C1=CCC=CC=C1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine?
The InChIKey is MEPXCFWEHHEKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN/c1-2-25(22-14-16-23(26)17-15-22)27-19-18-24(21-12-8-5-9-13-21)20-10-6-3-4-7-11-20/h3-6,8-17,24-25,27H,2,7,18-19H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine?
N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine has a molecular weight of 377.96 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-3-cyclohepta-1,4,6-trien-1-yl-3-phenylpropan-1-amine is sourced from PubChem (CID 143150716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).