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

C17H21BrN2 — CID 43587163

IUPAC2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
SMILESCCCN(Cc1ccccc1)Cc1c(N)cccc1Br
InChIInChI=1S/C17H21BrN2/c1-2-11-20(12-14-7-4-3-5-8-14)13-15-16(18)9-6-10-17(15)19/h3-10H,2,11-13,19H2,1H3
InChIKeyFEBMNZZXNJMBDX-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.44
Rot. Bonds6

About 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline

2-[[benzyl(propyl)amino]methyl]-3-bromoaniline (PubChem CID 43587163) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline.

Molecular Properties

Compound Name2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
PubChem CID43587163
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
SMILESCCCN(Cc1ccccc1)Cc1c(N)cccc1Br
InChIInChI=1S/C17H21BrN2/c1-2-11-20(12-14-7-4-3-5-8-14)13-15-16(18)9-6-10-17(15)19/h3-10H,2,11-13,19H2,1H3
InChIKeyFEBMNZZXNJMBDX-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

2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
CID 43168955
N,N-dibenzylpropan-1-amine
CID 10840212
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
1-[(2-amino-6-bromophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79384296
N-benzyl-N-(methoxymethyl)propan-1-amine
CID 90983787
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The IUPAC name of 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline (CID 43587163) is 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline.
What is the SMILES notation for 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The canonical SMILES for 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline is CCCN(Cc1ccccc1)Cc1c(N)cccc1Br.
What is the InChIKey of 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
The InChIKey is FEBMNZZXNJMBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-2-11-20(12-14-7-4-3-5-8-14)13-15-16(18)9-6-10-17(15)19/h3-10H,2,11-13,19H2,1H3.
What are the key properties of 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline?
2-[[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 2-[[benzyl(propyl)amino]methyl]-3-bromoaniline is sourced from PubChem (CID 43587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).