1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride

C19H24ClNO3 — CID 52993220

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCC2OCCc3ccccc32)cc(OC)c1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19;/h3-6,9-11,19-20H,7-8,12-13H2,1-2H3;1H
InChIKeyIZVDHNXWOGYJCE-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.53
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride

1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 52993220) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID52993220
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCC2OCCc3ccccc32)cc(OC)c1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19;/h3-6,9-11,19-20H,7-8,12-13H2,1-2H3;1H
InChIKeyIZVDHNXWOGYJCE-UHFFFAOYSA-N
XLogP3.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-1-(3,5-dimethoxyphenyl)methanimine
CID 3119442
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
CID 785961
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78960744
3-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methoxybutan-1-amine
CID 106242380
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
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106255451
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
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
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride (CID 52993220) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride is COc1cc(CNCC2OCCc3ccccc32)cc(OC)c1.Cl.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is IZVDHNXWOGYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.ClH/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19;/h3-6,9-11,19-20H,7-8,12-13H2,1-2H3;1H.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride?
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 52993220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).