3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H21BrN2 — CID 43460270

IUPAC3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(Br)cc1)Cc1cccc(N)c1
InChIInChI=1S/C17H21BrN2/c1-13(2)20(11-14-6-8-16(18)9-7-14)12-15-4-3-5-17(19)10-15/h3-10,13H,11-12,19H2,1-2H3
InChIKeyNDVUSNROKOSISS-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.44
Rot. Bonds5

About 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline

3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 43460270) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID43460270
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(Br)cc1)Cc1cccc(N)c1
InChIInChI=1S/C17H21BrN2/c1-13(2)20(11-14-6-8-16(18)9-7-14)12-15-4-3-5-17(19)10-15/h3-10,13H,11-12,19H2,1-2H3
InChIKeyNDVUSNROKOSISS-UHFFFAOYSA-N
XLogP4.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
CID 106864207
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43460245
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
3-[[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 115982039

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 43460270) is 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(Br)cc1)Cc1cccc(N)c1.
What is the InChIKey of 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is NDVUSNROKOSISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13(2)20(11-14-6-8-16(18)9-7-14)12-15-4-3-5-17(19)10-15/h3-10,13H,11-12,19H2,1-2H3.
What are the key properties of 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline?
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 333.27 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 43460270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).