2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile

C17H22N2O — CID 115883271

IUPAC2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile
SMILESN#CCN(CC1CCOc2ccccc21)C1CCCC1
InChIInChI=1S/C17H22N2O/c18-10-11-19(15-5-1-2-6-15)13-14-9-12-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9,11-13H2
InChIKeyLYTLJXAPWLFWPM-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.32
Rot. Bonds4

About 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile

2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile (PubChem CID 115883271) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile
PubChem CID115883271
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile
SMILESN#CCN(CC1CCOc2ccccc21)C1CCCC1
InChIInChI=1S/C17H22N2O/c18-10-11-19(15-5-1-2-6-15)13-14-9-12-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9,11-13H2
InChIKeyLYTLJXAPWLFWPM-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N'-cyclohexyl-N'-(3,4-dihydro-2H-chromen-4-ylmethyl)ethane-1,2-diamine
CID 104771493
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclopropanamine
CID 104771418
3-[cyclopropyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]propanimidamide
CID 104768597
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
2-[3,4-dihydro-2H-chromen-4-ylmethyl(2-hydroxyethyl)amino]ethanol
CID 104770923
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
3-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]benzonitrile
CID 104768467
1-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclopentan-1-ol
CID 104769122
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)propan-1-amine
CID 113451450
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile?
The IUPAC name of 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile (CID 115883271) is 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile?
The canonical SMILES for 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile is N#CCN(CC1CCOc2ccccc21)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile?
The InChIKey is LYTLJXAPWLFWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c18-10-11-19(15-5-1-2-6-15)13-14-9-12-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9,11-13H2.
What are the key properties of 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile?
2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(3,4-dihydro-2H-chromen-4-ylmethyl)amino]acetonitrile is sourced from PubChem (CID 115883271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).