2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile

C18H25ClN2 — CID 65089574

IUPAC2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
SMILESCC(C)(C)C1CCCC(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-16(10-8-14)21-17-11-15(19)9-7-13(17)12-20/h7,9,11,14,16,21H,4-6,8,10H2,1-3H3
InChIKeyKZDCGNUXVAFHBX-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.62
Rot. Bonds2

About 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile

2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile (PubChem CID 65089574) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
PubChem CID65089574
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
SMILESCC(C)(C)C1CCCC(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-16(10-8-14)21-17-11-15(19)9-7-13(17)12-20/h7,9,11,14,16,21H,4-6,8,10H2,1-3H3
InChIKeyKZDCGNUXVAFHBX-UHFFFAOYSA-N
XLogP5.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile (CID 65089574) is 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile is CC(C)(C)C1CCCC(Nc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile?
The InChIKey is KZDCGNUXVAFHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-16(10-8-14)21-17-11-15(19)9-7-13(17)12-20/h7,9,11,14,16,21H,4-6,8,10H2,1-3H3.
What are the key properties of 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile?
2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile has a molecular weight of 304.87 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 65089574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).