1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine

C16H22ClNO — CID 114146206

IUPAC1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
SMILESClC1CCC(CNCC2OCCc3ccccc32)C1
InChIInChI=1S/C16H22ClNO/c17-14-6-5-12(9-14)10-18-11-16-15-4-2-1-3-13(15)7-8-19-16/h1-4,12,14,16,18H,5-11H2
InChIKeyZKFKECYDRNRXNC-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.30
Rot. Bonds4

About 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine

1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine (PubChem CID 114146206) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
PubChem CID114146206
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
SMILESClC1CCC(CNCC2OCCc3ccccc32)C1
InChIInChI=1S/C16H22ClNO/c17-14-6-5-12(9-14)10-18-11-16-15-4-2-1-3-13(15)7-8-19-16/h1-4,12,14,16,18H,5-11H2
InChIKeyZKFKECYDRNRXNC-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)prop-2-en-1-amine
CID 15232789
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
3-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106276945
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(4-chlorocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)methanamine
CID 106123359
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
CID 911090

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine?
The IUPAC name of 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine (CID 114146206) is 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine is ClC1CCC(CNCC2OCCc3ccccc32)C1.
What is the InChIKey of 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine?
The InChIKey is ZKFKECYDRNRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-14-6-5-12(9-14)10-18-11-16-15-4-2-1-3-13(15)7-8-19-16/h1-4,12,14,16,18H,5-11H2.
What are the key properties of 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine?
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine 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 1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine is sourced from PubChem (CID 114146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).