2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine

C16H22ClNO — CID 106365126

IUPAC2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine
SMILESClCC1CCCC1NCC1OCCc2ccccc21
InChIInChI=1S/C16H22ClNO/c17-10-13-5-3-7-15(13)18-11-16-14-6-2-1-4-12(14)8-9-19-16/h1-2,4,6,13,15-16,18H,3,5,7-11H2
InChIKeyPDDBHVPXXCSIEP-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.30
Rot. Bonds4

About 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine

2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine (PubChem CID 106365126) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine
PubChem CID106365126
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine
SMILESClCC1CCCC1NCC1OCCc2ccccc21
InChIInChI=1S/C16H22ClNO/c17-10-13-5-3-7-15(13)18-11-16-14-6-2-1-4-12(14)8-9-19-16/h1-2,4,6,13,15-16,18H,3,5,7-11H2
InChIKeyPDDBHVPXXCSIEP-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methyloxolan-3-amine
CID 82725268
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115889758
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64734244
2-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclohexan-1-amine
CID 106365134
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 65023578
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
CID 114146206
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 136571493

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine (CID 106365126) is 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine is ClCC1CCCC1NCC1OCCc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine?
The InChIKey is PDDBHVPXXCSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-10-13-5-3-7-15(13)18-11-16-14-6-2-1-4-12(14)8-9-19-16/h1-2,4,6,13,15-16,18H,3,5,7-11H2.
What are the key properties of 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine?
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine has a molecular weight of 279.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentan-1-amine is sourced from PubChem (CID 106365126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).