N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine

C16H16ClNO — CID 107148772

IUPACN-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESClc1ccccc1CNC1COCc2ccccc21
InChIInChI=1S/C16H16ClNO/c17-15-8-4-2-5-12(15)9-18-16-11-19-10-13-6-1-3-7-14(13)16/h1-8,16,18H,9-11H2
InChIKeyHLUBGIBHRFGJIG-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.70
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine

N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148772) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148772
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC NameN-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESClc1ccccc1CNC1COCc2ccccc21
InChIInChI=1S/C16H16ClNO/c17-15-8-4-2-5-12(15)9-18-16-11-19-10-13-6-1-3-7-14(13)16/h1-8,16,18H,9-11H2
InChIKeyHLUBGIBHRFGJIG-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine (CID 107148772) is N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine is Clc1ccccc1CNC1COCc2ccccc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is HLUBGIBHRFGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-15-8-4-2-5-12(15)9-18-16-11-19-10-13-6-1-3-7-14(13)16/h1-8,16,18H,9-11H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine?
N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 273.76 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).