2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile

C15H19ClN2 — CID 114063553

IUPAC2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
SMILESCCCCN(c1ccc(CCl)cc1C#N)C1CC1
InChIInChI=1S/C15H19ClN2/c1-2-3-8-18(14-5-6-14)15-7-4-12(10-16)9-13(15)11-17/h4,7,9,14H,2-3,5-6,8,10H2,1H3
InChIKeyYHNNBCTYFPLSJE-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.07
Rot. Bonds6

About 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile

2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile (PubChem CID 114063553) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile.

Molecular Properties

Compound Name2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
PubChem CID114063553
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
SMILESCCCCN(c1ccc(CCl)cc1C#N)C1CC1
InChIInChI=1S/C15H19ClN2/c1-2-3-8-18(14-5-6-14)15-7-4-12(10-16)9-13(15)11-17/h4,7,9,14H,2-3,5-6,8,10H2,1H3
InChIKeyYHNNBCTYFPLSJE-UHFFFAOYSA-N
XLogP4.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
CID 107081442
5-chloro-2-[cyclopentyl(ethyl)amino]benzonitrile
CID 62494913
4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
CID 106788095
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
CID 61440854
2-[butyl(cyclopropyl)amino]pyridine-4-carbonitrile
CID 61442767
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
2-[cyclopropyl(ethyl)amino]benzonitrile
CID 43264326
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile?
The IUPAC name of 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile (CID 114063553) is 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile.
What is the SMILES notation for 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile?
The canonical SMILES for 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile is CCCCN(c1ccc(CCl)cc1C#N)C1CC1.
What is the InChIKey of 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile?
The InChIKey is YHNNBCTYFPLSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-2-3-8-18(14-5-6-14)15-7-4-12(10-16)9-13(15)11-17/h4,7,9,14H,2-3,5-6,8,10H2,1H3.
What are the key properties of 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile?
2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile is sourced from PubChem (CID 114063553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).