4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile

C18H25ClN2 — CID 107807566

IUPAC4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-15(9-8-14)21-17-10-7-13(12-20)11-16(17)19/h7,10-11,14-15,21H,4-6,8-9H2,1-3H3
InChIKeyZTEKXGZKLQUOMJ-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.62
Rot. Bonds2

About 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile

4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile (PubChem CID 107807566) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
PubChem CID107807566
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-15(9-8-14)21-17-10-7-13(12-20)11-16(17)19/h7,10-11,14-15,21H,4-6,8-9H2,1-3H3
InChIKeyZTEKXGZKLQUOMJ-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 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile (CID 107807566) is 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile is CC(C)(C)C1CCCC(Nc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile?
The InChIKey is ZTEKXGZKLQUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-18(2,3)14-5-4-6-15(9-8-14)21-17-10-7-13(12-20)11-16(17)19/h7,10-11,14-15,21H,4-6,8-9H2,1-3H3.
What are the key properties of 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile?
4-[(4-tert-butylcycloheptyl)amino]-3-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 4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).