4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile

C14H16BrN3 — CID 155634779

IUPAC4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
SMILESN#CCCCN(CCCC#N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3/c15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17/h5-8H,1-4,11-12H2
InChIKeyLENJPXWUQUCKQY-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.86
Rot. Bonds7

About 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile

4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile (PubChem CID 155634779) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile.

Molecular Properties

Compound Name4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
PubChem CID155634779
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
SMILESN#CCCCN(CCCC#N)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3/c15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17/h5-8H,1-4,11-12H2
InChIKeyLENJPXWUQUCKQY-UHFFFAOYSA-N
XLogP3.86
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 87481893
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]-bis[4-[bis(3-cyanopropyl)amino]phenyl]azanium
CID 21301840
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[4-[bis(3-isocyanopropyl)amino]-N-[4-[bis(3-isocyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
CID 157079570
N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 160952940
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
4-bromo-N,N-dipropylaniline
CID 10445113
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The IUPAC name of 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile (CID 155634779) is 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile.
What is the SMILES notation for 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The canonical SMILES for 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile is N#CCCCN(CCCC#N)c1ccc(Br)cc1.
What is the InChIKey of 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
The InChIKey is LENJPXWUQUCKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-13-5-7-14(8-6-13)18(11-3-1-9-16)12-4-2-10-17/h5-8H,1-4,11-12H2.
What are the key properties of 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile?
4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile has a molecular weight of 306.21 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile is sourced from PubChem (CID 155634779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).