2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile

C13H16N2O — CID 115129022

IUPAC2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)Nc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16N2O/c1-13(2,9-14)15-11-5-6-12-10(8-11)4-3-7-16-12/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyLMMDMBBSAKLZNA-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.73
Rot. Bonds2

About 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile

2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile (PubChem CID 115129022) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile
PubChem CID115129022
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile
SMILESCC(C)(C#N)Nc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16N2O/c1-13(2,9-14)15-11-5-6-12-10(8-11)4-3-7-16-12/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyLMMDMBBSAKLZNA-UHFFFAOYSA-N
XLogP2.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 115132458
N-(2-methylpropyl)-3,4-dihydro-2H-chromen-6-amine
CID 115876909
1-tert-butyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 110748414
4-amino-N-(3,4-dihydro-2H-chromen-6-yl)-4-methylpentanamide
CID 115157512
2-(3,4-dihydro-2H-chromen-6-yl)-N-methylpropan-2-amine
CID 82470188
[6-(3,4-dihydro-2H-chromen-6-ylamino)pyrimidin-4-yl]cyanamide
CID 115264512
N-(3,4-dihydro-2H-chromen-6-yl)carbamoyl bromide
CID 115193294
4-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylaniline
CID 116926125
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-chromen-6-amine
CID 115244530
2-N-(3,4-dihydro-2H-chromen-6-yl)benzene-1,2-diamine
CID 115124297
N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
2-[(3,4-dihydro-2H-chromen-6-ylamino)methyl]-3-methylbutan-1-ol
CID 115251865

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile (CID 115129022) is 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile is CC(C)(C#N)Nc1ccc2c(c1)CCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile?
The InChIKey is LMMDMBBSAKLZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,9-14)15-11-5-6-12-10(8-11)4-3-7-16-12/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile?
2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylpropanenitrile is sourced from PubChem (CID 115129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).