3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile

C14H18N2O2 — CID 172508662

IUPAC3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CO[C@@H]1COc2ccccc2[C@H]1N
InChIInChI=1S/C14H18N2O2/c1-14(2,8-15)9-18-12-7-17-11-6-4-3-5-10(11)13(12)16/h3-6,12-13H,7,9,16H2,1-2H3/t12-,13-/m1/s1
InChIKeyFJBNFZSKECXMHA-CHWSQXEVSA-N
MW246.31 g/mol
LogP2.01
Rot. Bonds3

About 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile

3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile (PubChem CID 172508662) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile
PubChem CID172508662
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CO[C@@H]1COc2ccccc2[C@H]1N
InChIInChI=1S/C14H18N2O2/c1-14(2,8-15)9-18-12-7-17-11-6-4-3-5-10(11)13(12)16/h3-6,12-13H,7,9,16H2,1-2H3/t12-,13-/m1/s1
InChIKeyFJBNFZSKECXMHA-CHWSQXEVSA-N
XLogP2.01
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile 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

3-[2-(2-methoxyethoxy)ethoxy]-3,4-dihydro-2H-chromen-4-amine
CID 104560707
3-(oxan-4-ylmethoxy)-3,4-dihydro-2H-chromen-4-amine
CID 62382431
(3R,4S)-3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-amine
CID 167482694
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
3-(4-propylphenoxy)-3,4-dihydro-2H-chromen-4-amine
CID 62550128
(3R,4S)-3-(3,3,3-trifluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 150193100
3-N,3-N-diethyl-3,4-dihydro-2H-chromene-3,4-diamine
CID 43184438
(3S,4R)-3-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 174973153
(4-amino-3,4-dihydro-2H-chromen-3-yl)methanol
CID 64814696
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 167482693
2-cyano-N-(2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanamide
CID 62070749

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile (CID 172508662) is 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile is CC(C)(C#N)CO[C@@H]1COc2ccccc2[C@H]1N.
What is the InChIKey of 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile?
The InChIKey is FJBNFZSKECXMHA-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,8-15)9-18-12-7-17-11-6-4-3-5-10(11)13(12)16/h3-6,12-13H,7,9,16H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile?
3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 172508662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).