4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile

C16H14BrClN2 — CID 107807286

IUPAC4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-2-15(12-4-3-5-13(17)9-12)20-16-7-6-11(10-19)8-14(16)18/h3-9,15,20H,2H2,1H3
InChIKeyXJMAFLQESMNXOO-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.54
Rot. Bonds4

About 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile

4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile (PubChem CID 107807286) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
PubChem CID107807286
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
SMILESCCC(Nc1ccc(C#N)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-2-15(12-4-3-5-13(17)9-12)20-16-7-6-11(10-19)8-14(16)18/h3-9,15,20H,2H2,1H3
InChIKeyXJMAFLQESMNXOO-UHFFFAOYSA-N
XLogP5.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
CID 107807867
3-bromo-4-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871296
N-[1-(3-bromophenyl)propyl]-2-chloro-5-methylaniline
CID 107630771
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312
N-[1-(3-bromophenyl)propyl]-2-ethylaniline
CID 43764541
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
3-bromo-N-[1-(3-bromophenyl)propyl]-2-methylaniline
CID 107629905
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
4-[[1-(5-bromo-2-methoxyphenyl)-2-methoxyethyl]amino]-3-chlorobenzonitrile;ethane
CID 142549762
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)propyl]-2-(trifluoromethyl)aniline
CID 43758454
[2-[1-(3-bromophenyl)propylamino]phenyl]methanol
CID 43790534

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile (CID 107807286) is 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile is CCC(Nc1ccc(C#N)cc1Cl)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile?
The InChIKey is XJMAFLQESMNXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-2-15(12-4-3-5-13(17)9-12)20-16-7-6-11(10-19)8-14(16)18/h3-9,15,20H,2H2,1H3.
What are the key properties of 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile?
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile has a molecular weight of 349.66 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).