N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride

C22H22ClNO3 — CID 17291782

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
SMILESCl.c1ccc(COc2ccc(CNCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C22H21NO3.ClH/c1-2-4-18(5-3-1)15-24-20-9-6-17(7-10-20)13-23-14-19-8-11-21-22(12-19)26-16-25-21;/h1-12,23H,13-16H2;1H
InChIKeyYMTSQGSBUIDBME-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.71
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride (PubChem CID 17291782) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
PubChem CID17291782
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
SMILESCl.c1ccc(COc2ccc(CNCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C22H21NO3.ClH/c1-2-4-18(5-3-1)15-24-20-9-6-17(7-10-20)13-23-14-19-8-11-21-22(12-19)26-16-25-21;/h1-12,23H,13-16H2;1H
InChIKeyYMTSQGSBUIDBME-UHFFFAOYSA-N
XLogP4.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 3955567
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
CID 75271855
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
CID 16766305
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 163330113
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride (CID 17291782) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride is Cl.c1ccc(COc2ccc(CNCc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride?
The InChIKey is YMTSQGSBUIDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3.ClH/c1-2-4-18(5-3-1)15-24-20-9-6-17(7-10-20)13-23-14-19-8-11-21-22(12-19)26-16-25-21;/h1-12,23H,13-16H2;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).