N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline

C19H16Br2Cl2N2 — CID 159762169

IUPACN-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline
SMILESClc1ccc(NCc2ccccc2)cc1Br.Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H11BrClN.C6H5BrClN/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-5-3-4(9)1-2-6(5)8/h1-8,16H,9H2;1-3H,9H2
InChIKeyNFANBNDNSLTTHK-UHFFFAOYSA-N
MW503.07 g/mol
LogP7.40
Rot. Bonds3

About N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline

N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline (PubChem CID 159762169) has the molecular formula C19H16Br2Cl2N2 and a molecular weight of 503.07 g/mol. Its IUPAC name is N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline.

Molecular Properties

Compound NameN-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline
PubChem CID159762169
Molecular FormulaC19H16Br2Cl2N2
Molecular Weight503.07 g/mol
Exact Mass499.91
IUPAC NameN-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline
SMILESClc1ccc(NCc2ccccc2)cc1Br.Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H11BrClN.C6H5BrClN/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-5-3-4(9)1-2-6(5)8/h1-8,16H,9H2;1-3H,9H2
InChIKeyNFANBNDNSLTTHK-UHFFFAOYSA-N
XLogP7.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(benzylamino)-2-chlorophenol
CID 68679266
5-(benzylamino)-2-chlorobenzenethiol
CID 4713024
N-benzyl-3-chloro-4-methylaniline
CID 18778604
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
[3-[(3-bromo-4-chlorophenyl)methylamino]phenyl]methanol
CID 83235833
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350701
4-[(4-aminophenyl)methylamino]-2-bromobenzamide
CID 107280913
N-benzyl-4-chloroaniline chloride
CID 45109713
4-(anilinomethyl)aniline;dihydrochloride
CID 517605

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline?
The IUPAC name of N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline (CID 159762169) is N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline.
What is the SMILES notation for N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline?
The canonical SMILES for N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline is Clc1ccc(NCc2ccccc2)cc1Br.Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline?
The InChIKey is NFANBNDNSLTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN.C6H5BrClN/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-5-3-4(9)1-2-6(5)8/h1-8,16H,9H2;1-3H,9H2.
What are the key properties of N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline?
N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline has a molecular weight of 503.07 g/mol, XLogP of 7.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline is sourced from PubChem (CID 159762169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).