3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile

C15H21BrN2 — CID 82798518

IUPAC3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
SMILESCCCCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C15H21BrN2/c1-4-5-6-9-18(12(2)3)15-8-7-13(11-17)10-14(15)16/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyICXLCNIBKMGCLL-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.73
Rot. Bonds6

About 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile

3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile (PubChem CID 82798518) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
PubChem CID82798518
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
SMILESCCCCCN(c1ccc(C#N)cc1Br)C(C)C
InChIInChI=1S/C15H21BrN2/c1-4-5-6-9-18(12(2)3)15-8-7-13(11-17)10-14(15)16/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyICXLCNIBKMGCLL-UHFFFAOYSA-N
XLogP4.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512311
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile (CID 82798518) is 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile is CCCCCN(c1ccc(C#N)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile?
The InChIKey is ICXLCNIBKMGCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-4-5-6-9-18(12(2)3)15-8-7-13(11-17)10-14(15)16/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile?
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile has a molecular weight of 309.25 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 82798518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).