N-benzyl-4-chloroaniline chloride

C13H12Cl2N- — CID 45109713

IUPACN-benzyl-4-chloroaniline chloride
SMILESClc1ccc(NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H12ClN.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9,15H,10H2;1H/p-1
InChIKeyLFOCALYQBKUZFT-UHFFFAOYSA-M
MW253.15 g/mol
LogP0.96
Rot. Bonds3

About N-benzyl-4-chloroaniline chloride

N-benzyl-4-chloroaniline chloride (PubChem CID 45109713) has the molecular formula C13H12Cl2N- and a molecular weight of 253.15 g/mol. Its IUPAC name is N-benzyl-4-chloroaniline chloride.

Molecular Properties

Compound NameN-benzyl-4-chloroaniline chloride
PubChem CID45109713
Molecular FormulaC13H12Cl2N-
Molecular Weight253.15 g/mol
Exact Mass252.04
IUPAC NameN-benzyl-4-chloroaniline chloride
SMILESClc1ccc(NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H12ClN.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9,15H,10H2;1H/p-1
InChIKeyLFOCALYQBKUZFT-UHFFFAOYSA-M
XLogP0.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 163931246
CID 163931246
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzamide
CID 112982578
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
N-benzyl-3,4-difluoroaniline
CID 21321396
N-[(4-chlorophenyl)methyl]naphthalen-2-amine
CID 13418586
6-N-benzyl-3-N-(4-chlorophenyl)pyridazine-3,6-diamine
CID 6414439
4-(benzylamino)phenol;hydrochloride
CID 16738613
2-[4-[(4-chlorophenyl)methylamino]phenyl]-N-hydroxy-2-phenylacetamide
CID 25155891
N-[4-[(4-chlorophenyl)methylamino]phenyl]-2-phenoxyacetamide
CID 112982593
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
N-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylmethanamine
CID 134092995

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloroaniline chloride?
The IUPAC name of N-benzyl-4-chloroaniline chloride (CID 45109713) is N-benzyl-4-chloroaniline chloride.
What is the SMILES notation for N-benzyl-4-chloroaniline chloride?
The canonical SMILES for N-benzyl-4-chloroaniline chloride is Clc1ccc(NCc2ccccc2)cc1.[Cl-].
What is the InChIKey of N-benzyl-4-chloroaniline chloride?
The InChIKey is LFOCALYQBKUZFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12ClN.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9,15H,10H2;1H/p-1.
What are the key properties of N-benzyl-4-chloroaniline chloride?
N-benzyl-4-chloroaniline chloride has a molecular weight of 253.15 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloroaniline chloride is sourced from PubChem (CID 45109713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).