4-chloro-2-(octan-4-ylamino)benzonitrile

C15H21ClN2 — CID 106024537

IUPAC4-chloro-2-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H21ClN2/c1-3-5-7-14(6-4-2)18-15-10-13(16)9-8-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3
InChIKeyHBVIVVXGQQCSNA-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.98
Rot. Bonds7

About 4-chloro-2-(octan-4-ylamino)benzonitrile

4-chloro-2-(octan-4-ylamino)benzonitrile (PubChem CID 106024537) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 4-chloro-2-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(octan-4-ylamino)benzonitrile
PubChem CID106024537
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name4-chloro-2-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H21ClN2/c1-3-5-7-14(6-4-2)18-15-10-13(16)9-8-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3
InChIKeyHBVIVVXGQQCSNA-UHFFFAOYSA-N
XLogP4.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminohexan-2-ylamino)-4-chlorobenzonitrile
CID 80703850
4-chloro-2-(pentan-2-ylamino)benzonitrile
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2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
4-chloro-2-(decylamino)benzonitrile
CID 64919418
2-chloro-6-(octan-4-ylamino)benzonitrile
CID 114138220
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-bromo-5-chloro-N-heptan-4-ylaniline
CID 81264426
2-bromo-5-chloro-N-undecan-6-ylaniline
CID 81264421
4-chloro-2-(1-ethoxypropan-2-ylamino)benzonitrile
CID 63082601

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(octan-4-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(octan-4-ylamino)benzonitrile (CID 106024537) is 4-chloro-2-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(octan-4-ylamino)benzonitrile?
The InChIKey is HBVIVVXGQQCSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-3-5-7-14(6-4-2)18-15-10-13(16)9-8-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-(octan-4-ylamino)benzonitrile?
4-chloro-2-(octan-4-ylamino)benzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 106024537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).