N-benzhydryl-2-but-1-ynyl-4-chloroaniline

C23H20ClN — CID 141134269

IUPACN-benzhydryl-2-but-1-ynyl-4-chloroaniline
SMILESCCC#Cc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClN/c1-2-3-10-20-17-21(24)15-16-22(20)25-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-17,23,25H,2H2,1H3
InChIKeyLOZPIQKJXNGFCC-UHFFFAOYSA-N
MW345.87 g/mol
LogP6.30
Rot. Bonds4

About N-benzhydryl-2-but-1-ynyl-4-chloroaniline

N-benzhydryl-2-but-1-ynyl-4-chloroaniline (PubChem CID 141134269) has the molecular formula C23H20ClN and a molecular weight of 345.87 g/mol. Its IUPAC name is N-benzhydryl-2-but-1-ynyl-4-chloroaniline.

Molecular Properties

Compound NameN-benzhydryl-2-but-1-ynyl-4-chloroaniline
PubChem CID141134269
Molecular FormulaC23H20ClN
Molecular Weight345.87 g/mol
Exact Mass345.13
IUPAC NameN-benzhydryl-2-but-1-ynyl-4-chloroaniline
SMILESCCC#Cc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClN/c1-2-3-10-20-17-21(24)15-16-22(20)25-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-17,23,25H,2H2,1H3
InChIKeyLOZPIQKJXNGFCC-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[(5-chloro-2-fluorophenyl)-phenylmethyl]ethanamine
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2,5-dichloro-N-(1-phenylpentyl)aniline
CID 43757186
N-benzhydryl-2,4-difluoroaniline
CID 82096621
N-[(5-chloro-2-methylphenyl)-phenylmethyl]ethanamine
CID 82883967
2-bromo-4-chloro-N-[furan-2-yl(phenyl)methyl]aniline
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2,5-dichloro-N-(1-phenylhexyl)aniline
CID 63418391
N-[(5-chloro-2-fluorophenyl)-phenylmethyl]propan-1-amine
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CID 56651169

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-but-1-ynyl-4-chloroaniline?
The IUPAC name of N-benzhydryl-2-but-1-ynyl-4-chloroaniline (CID 141134269) is N-benzhydryl-2-but-1-ynyl-4-chloroaniline.
What is the SMILES notation for N-benzhydryl-2-but-1-ynyl-4-chloroaniline?
The canonical SMILES for N-benzhydryl-2-but-1-ynyl-4-chloroaniline is CCC#Cc1cc(Cl)ccc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-but-1-ynyl-4-chloroaniline?
The InChIKey is LOZPIQKJXNGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN/c1-2-3-10-20-17-21(24)15-16-22(20)25-23(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-17,23,25H,2H2,1H3.
What are the key properties of N-benzhydryl-2-but-1-ynyl-4-chloroaniline?
N-benzhydryl-2-but-1-ynyl-4-chloroaniline has a molecular weight of 345.87 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-but-1-ynyl-4-chloroaniline is sourced from PubChem (CID 141134269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).