3-bromo-4-[(N,3-dimethylanilino)methyl]aniline

C15H17BrN2 — CID 62003155

IUPAC3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
SMILESCc1cccc(N(C)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C15H17BrN2/c1-11-4-3-5-14(8-11)18(2)10-12-6-7-13(17)9-15(12)16/h3-9H,10,17H2,1-2H3
InChIKeyVTWNDXZIDSFVCV-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.98
Rot. Bonds3

About 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline

3-bromo-4-[(N,3-dimethylanilino)methyl]aniline (PubChem CID 62003155) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
PubChem CID62003155
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
SMILESCc1cccc(N(C)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C15H17BrN2/c1-11-4-3-5-14(8-11)18(2)10-12-6-7-13(17)9-15(12)16/h3-9H,10,17H2,1-2H3
InChIKeyVTWNDXZIDSFVCV-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,3-dimethylaniline
CID 102770280
4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
CID 115297680
3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
CID 112647329
4-(aminomethyl)-3-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 107274760
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
CID 117040974
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
4-methyl-3-[(N-methylanilino)methyl]aniline
CID 82128220
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
N,3-dimethyl-N-[[2-(methylaminomethyl)phenyl]methyl]aniline
CID 62434976
N-[[5-(aminomethyl)-2-methylfuran-3-yl]methyl]-N,3-dimethylaniline
CID 62435677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline?
The IUPAC name of 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline (CID 62003155) is 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline is Cc1cccc(N(C)Cc2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline?
The InChIKey is VTWNDXZIDSFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-11-4-3-5-14(8-11)18(2)10-12-6-7-13(17)9-15(12)16/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline?
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline has a molecular weight of 305.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(N,3-dimethylanilino)methyl]aniline is sourced from PubChem (CID 62003155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).