4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile

C16H21NO — CID 65407443

IUPAC4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC(C)(C)CCC1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H21NO/c1-15(2,3)8-9-16(12-17)10-11-18-14-7-5-4-6-13(14)16/h4-7H,8-11H2,1-3H3
InChIKeyBYEXJBOPRAFWOO-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.06
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile

4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 65407443) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID65407443
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC(C)(C)CCC1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H21NO/c1-15(2,3)8-9-16(12-17)10-11-18-14-7-5-4-6-13(14)16/h4-7H,8-11H2,1-3H3
InChIKeyBYEXJBOPRAFWOO-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 116627805
4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 114532565
4-(4,4-dimethylpentyl)-2,3-dihydrochromen-4-amine
CID 114210547
4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65415725
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65406679
4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65408408
4-(1-hydroxy-1-thiophen-2-ylethyl)-2,3-dihydrochromene-4-carbonitrile
CID 79129239
1-[4-(aminomethyl)-2,3-dihydrochromen-4-yl]-1-cyclopropylethanol
CID 79127580
4-(4-hydroxyoxan-4-yl)-2,3-dihydrochromene-4-carbonitrile
CID 79129238
5-(2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl)-2,2-dimethylpentanenitrile
CID 136512190
(4-methyl-2,3-dihydrochromen-4-yl)methanamine
CID 65408065
4,4-diiodo-2,3-dihydrochromene
CID 138563808

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile (CID 65407443) is 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile is CC(C)(C)CCC1(C#N)CCOc2ccccc21.
What is the InChIKey of 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is BYEXJBOPRAFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-15(2,3)8-9-16(12-17)10-11-18-14-7-5-4-6-13(14)16/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile?
4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 65407443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).