3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride

C25H28ClNO3 — CID 126477757

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
SMILESCOc1ccccc1C(CCNCc1ccc(C)cc1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C25H27NO3.ClH/c1-18-7-9-19(10-8-18)16-26-14-13-21(22-5-3-4-6-23(22)27-2)20-11-12-24-25(15-20)29-17-28-24;/h3-12,15,21,26H,13-14,16-17H2,1-2H3;1H
InChIKeyVKEXLVANJDTMBB-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.47
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride

3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 126477757) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID126477757
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
SMILESCOc1ccccc1C(CCNCc1ccc(C)cc1)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C25H27NO3.ClH/c1-18-7-9-19(10-8-18)16-26-14-13-21(22-5-3-4-6-23(22)27-2)20-11-12-24-25(15-20)29-17-28-24;/h3-12,15,21,26H,13-14,16-17H2,1-2H3;1H
InChIKeyVKEXLVANJDTMBB-UHFFFAOYSA-N
XLogP5.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
CID 2920302
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
CID 17057526
[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
CID 156718884
2-[4-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(trifluoromethyl)piperazin-1-yl]-N-benzyl-2-(2-methoxyphenyl)ethanamine
CID 54031415

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride (CID 126477757) is 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride is COc1ccccc1C(CCNCc1ccc(C)cc1)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is VKEXLVANJDTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.ClH/c1-18-7-9-19(10-8-18)16-26-14-13-21(22-5-3-4-6-23(22)27-2)20-11-12-24-25(15-20)29-17-28-24;/h3-12,15,21,26H,13-14,16-17H2,1-2H3;1H.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 126477757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).