4-[[benzyl(propyl)amino]methyl]-3-bromoaniline

C17H21BrN2 — CID 60792626

IUPAC4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
SMILESCCCN(Cc1ccccc1)Cc1ccc(N)cc1Br
InChIInChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-4-3-5-7-14)13-15-8-9-16(19)11-17(15)18/h3-9,11H,2,10,12-13,19H2,1H3
InChIKeyDYYOXJYHPYKNCZ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.44
Rot. Bonds6

About 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline

4-[[benzyl(propyl)amino]methyl]-3-bromoaniline (PubChem CID 60792626) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline.

Molecular Properties

Compound Name4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
PubChem CID60792626
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
SMILESCCCN(Cc1ccccc1)Cc1ccc(N)cc1Br
InChIInChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-4-3-5-7-14)13-15-8-9-16(19)11-17(15)18/h3-9,11H,2,10,12-13,19H2,1H3
InChIKeyDYYOXJYHPYKNCZ-UHFFFAOYSA-N
XLogP4.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.44
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

3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
N,N-dibenzylpropan-1-amine
CID 10840212
3-bromo-4-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65483308
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581
2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 43587163
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
CID 107367498
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The IUPAC name of 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline (CID 60792626) is 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline.
What is the SMILES notation for 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The canonical SMILES for 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline is CCCN(Cc1ccccc1)Cc1ccc(N)cc1Br.
What is the InChIKey of 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The InChIKey is DYYOXJYHPYKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-2-10-20(12-14-6-4-3-5-7-14)13-15-8-9-16(19)11-17(15)18/h3-9,11H,2,10,12-13,19H2,1H3.
What are the key properties of 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline has a molecular weight of 333.27 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(propyl)amino]methyl]-3-bromoaniline is sourced from PubChem (CID 60792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).