2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile

C15H21ClN2 — CID 63511484

IUPAC2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
SMILESCCCCN(c1ccc(Cl)cc1C#N)C(C)CC
InChIInChI=1S/C15H21ClN2/c1-4-6-9-18(12(3)5-2)15-8-7-14(16)10-13(15)11-17/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyIYPNLTSHEQTILY-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.62
Rot. Bonds6

About 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile

2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile (PubChem CID 63511484) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
PubChem CID63511484
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
SMILESCCCCN(c1ccc(Cl)cc1C#N)C(C)CC
InChIInChI=1S/C15H21ClN2/c1-4-6-9-18(12(3)5-2)15-8-7-14(16)10-13(15)11-17/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyIYPNLTSHEQTILY-UHFFFAOYSA-N
XLogP4.62
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
5-chloro-2-[2-methylpropyl(pentan-3-yl)amino]benzonitrile
CID 79491249
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
3-[butan-2-yl(butyl)amino]pyridazine-4-carbonitrile
CID 80510513
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 63512311

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile?
The IUPAC name of 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile (CID 63511484) is 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile is CCCCN(c1ccc(Cl)cc1C#N)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile?
The InChIKey is IYPNLTSHEQTILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-4-6-9-18(12(3)5-2)15-8-7-14(16)10-13(15)11-17/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile?
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile is sourced from PubChem (CID 63511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).