4-[(4-aminophenyl)methyl]-2-bromoaniline

C13H13BrN2 — CID 18402809

IUPAC4-[(4-aminophenyl)methyl]-2-bromoaniline
SMILESNc1ccc(Cc2ccc(N)c(Br)c2)cc1
InChIInChI=1S/C13H13BrN2/c14-12-8-10(3-6-13(12)16)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15-16H2
InChIKeyISUVQQAIPSRTGJ-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.20
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]-2-bromoaniline

4-[(4-aminophenyl)methyl]-2-bromoaniline (PubChem CID 18402809) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-2-bromoaniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-2-bromoaniline
PubChem CID18402809
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name4-[(4-aminophenyl)methyl]-2-bromoaniline
SMILESNc1ccc(Cc2ccc(N)c(Br)c2)cc1
InChIInChI=1S/C13H13BrN2/c14-12-8-10(3-6-13(12)16)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15-16H2
InChIKeyISUVQQAIPSRTGJ-UHFFFAOYSA-N
XLogP3.20
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,4-Diaminodiphenylmethane
CID 7577
Benzidine
CID 7111
4,4'-Ethylenedianiline
CID 12138
2-Amino-6-bromonaphthalene
CID 348404
2-Bromo-4-methylaniline
CID 11422
4-Bromo-2-ethylaniline
CID 2801283
2-Amino-7-bromofluorene
CID 23126
Benzenamine, 4-(phenylmethyl)-
CID 136914
2-Naphthalenamine, 3-bromo-
CID 97027
2-Bromo-4,6-dimethylaniline
CID 170579
4-Amino-3-bromobenzonitrile
CID 1515279
1-Bromonaphthalen-2-amine
CID 10867861

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-2-bromoaniline?
The IUPAC name of 4-[(4-aminophenyl)methyl]-2-bromoaniline (CID 18402809) is 4-[(4-aminophenyl)methyl]-2-bromoaniline.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-2-bromoaniline?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-2-bromoaniline is Nc1ccc(Cc2ccc(N)c(Br)c2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-2-bromoaniline?
The InChIKey is ISUVQQAIPSRTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c14-12-8-10(3-6-13(12)16)7-9-1-4-11(15)5-2-9/h1-6,8H,7,15-16H2.
What are the key properties of 4-[(4-aminophenyl)methyl]-2-bromoaniline?
4-[(4-aminophenyl)methyl]-2-bromoaniline has a molecular weight of 277.17 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-2-bromoaniline is sourced from PubChem (CID 18402809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).