3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile

C16H15BrN2 — CID 145051189

IUPAC3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(Br)cc2)c(CCCN)c1
InChIInChI=1S/C16H15BrN2/c17-15-6-4-13(5-7-15)16-8-3-12(11-19)10-14(16)2-1-9-18/h3-8,10H,1-2,9,18H2
InChIKeyMBJKWOPQTDVKIU-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.88
Rot. Bonds4

About 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile

3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile (PubChem CID 145051189) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
PubChem CID145051189
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(Br)cc2)c(CCCN)c1
InChIInChI=1S/C16H15BrN2/c17-15-6-4-13(5-7-15)16-8-3-12(11-19)10-14(16)2-1-9-18/h3-8,10H,1-2,9,18H2
InChIKeyMBJKWOPQTDVKIU-UHFFFAOYSA-N
XLogP3.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
3-[2-(4-bromophenyl)phenyl]propan-1-amine;hydrochloride
CID 174475593
3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
CID 145051173
4-(4-bromophenyl)-3-ethenylbenzonitrile
CID 121247724
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
2-(3-aminopropyl)-5-bromoaniline
CID 53434170
4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile
CID 145051115
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
3-bromo-4-(3-bromopropyl)benzonitrile
CID 130849742
3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978635
4-(2-pentylphenyl)benzonitrile
CID 69050973
4-amino-3-butylbenzonitrile
CID 165437908

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile?
The IUPAC name of 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile (CID 145051189) is 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile.
What is the SMILES notation for 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile?
The canonical SMILES for 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile is N#Cc1ccc(-c2ccc(Br)cc2)c(CCCN)c1.
What is the InChIKey of 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile?
The InChIKey is MBJKWOPQTDVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c17-15-6-4-13(5-7-15)16-8-3-12(11-19)10-14(16)2-1-9-18/h3-8,10H,1-2,9,18H2.
What are the key properties of 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile?
3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile is sourced from PubChem (CID 145051189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).