3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine

C15H22ClNO2 — CID 106242380

IUPAC3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCC1OCCc2ccccc21
InChIInChI=1S/C15H22ClNO2/c1-18-11-13(16)6-8-17-10-15-14-5-3-2-4-12(14)7-9-19-15/h2-5,13,15,17H,6-11H2,1H3
InChIKeyDMJCAFLZTDEVIY-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.53
Rot. Bonds7

About 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine

3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine (PubChem CID 106242380) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
PubChem CID106242380
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCC1OCCc2ccccc21
InChIInChI=1S/C15H22ClNO2/c1-18-11-13(16)6-8-17-10-15-14-5-3-2-4-12(14)7-9-19-15/h2-5,13,15,17H,6-11H2,1H3
InChIKeyDMJCAFLZTDEVIY-UHFFFAOYSA-N
XLogP2.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 52993220
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
1-(3,4-dihydro-1H-isochromen-1-yl)-5-methoxypentan-2-amine
CID 65091802
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682131
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
(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 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine (CID 106242380) is 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine is COCC(Cl)CCNCC1OCCc2ccccc21.
What is the InChIKey of 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine?
The InChIKey is DMJCAFLZTDEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-18-11-13(16)6-8-17-10-15-14-5-3-2-4-12(14)7-9-19-15/h2-5,13,15,17H,6-11H2,1H3.
What are the key properties of 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine?
3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine has a molecular weight of 283.80 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine is sourced from PubChem (CID 106242380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).