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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Related Compounds

3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
CID 65089574
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
4-tert-butyl-N-(2,3,4-trifluorophenyl)cycloheptan-1-amine
CID 65090950

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).