4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile

C18H18N2O — CID 171496483

IUPAC4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile
SMILESCNC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21
InChIInChI=1S/C18H18N2O/c1-20-12-15-9-10-21-18-16(3-2-4-17(15)18)14-7-5-13(11-19)6-8-14/h2-8,15,20H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyBACDTENTSPXUHD-HNNXBMFYSA-N
MW278.36 g/mol
LogP3.31
Rot. Bonds3

About 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile

4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile (PubChem CID 171496483) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile
PubChem CID171496483
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile
SMILESCNC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21
InChIInChI=1S/C18H18N2O/c1-20-12-15-9-10-21-18-16(3-2-4-17(15)18)14-7-5-13(11-19)6-8-14/h2-8,15,20H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyBACDTENTSPXUHD-HNNXBMFYSA-N
XLogP3.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[8-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 165409290
tert-butyl N-[[(4R)-8-(4-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 175998709
N-methyl-1-[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 165409301
[(4S)-8-phenyl-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 165409099
1-[8-(3-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 174237193
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
tert-butyl N-[[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 165409299
4-(ethylaminomethyl)-3,4-dihydro-2H-chromen-8-ol
CID 105460510
4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
CID 57359220
4-[(1S)-1-(aminomethyl)-3,4-dihydro-1H-isochromen-5-yl]benzonitrile;hydrochloride
CID 171496577
1-(7-chloro-3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 54133919
1-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-N-methylmethanamine
CID 83753333

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The IUPAC name of 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile (CID 171496483) is 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile is CNC[C@@H]1CCOc2c(-c3ccc(C#N)cc3)cccc21.
What is the InChIKey of 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
The InChIKey is BACDTENTSPXUHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20-12-15-9-10-21-18-16(3-2-4-17(15)18)14-7-5-13(11-19)6-8-14/h2-8,15,20H,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile?
4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(methylaminomethyl)-3,4-dihydro-2H-chromen-8-yl]benzonitrile is sourced from PubChem (CID 171496483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).