3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride

C31H40ClNO3 — CID 70363973

IUPAC3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C31H39NO3.ClH/c1-32(19-17-24-12-15-29(16-13-24)35-23-26-8-5-4-6-9-26)18-7-10-25-11-14-27-21-30(33-2)31(34-3)22-28(27)20-25;/h4-6,8-9,12-13,15-16,21-22,25H,7,10-11,14,17-20,23H2,1-3H3;1H
InChIKeyWMPCJURJBBPGEM-UHFFFAOYSA-N
MW510.12 g/mol
LogP6.76
Rot. Bonds12

About 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride

3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride (PubChem CID 70363973) has the molecular formula C31H40ClNO3 and a molecular weight of 510.12 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
PubChem CID70363973
Molecular FormulaC31H40ClNO3
Molecular Weight510.12 g/mol
Exact Mass509.27
IUPAC Name3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C31H39NO3.ClH/c1-32(19-17-24-12-15-29(16-13-24)35-23-26-8-5-4-6-9-26)18-7-10-25-11-14-27-21-30(33-2)31(34-3)22-28(27)20-25;/h4-6,8-9,12-13,15-16,21-22,25H,7,10-11,14,17-20,23H2,1-3H3;1H
InChIKeyWMPCJURJBBPGEM-UHFFFAOYSA-N
XLogP6.76
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine
CID 70363619
N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
CID 158498374
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydro-1H-inden-1-ol
CID 70363647
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
CID 70363847
3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine
CID 70363653
N,N-dimethyl-4-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]butan-1-amine
CID 18361489
N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
CID 18361575
N,N-dimethyl-2-[6-[[4-(2,3,4-trimethoxy-6-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;hydrochloride
CID 18361500
2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 18361484
[6-[[4-(2-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 20700046
2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol
CID 15622939
[3-[4-[[6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]phenyl]methanol
CID 59091076

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride (CID 70363973) is 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride is COc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride?
The InChIKey is WMPCJURJBBPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3.ClH/c1-32(19-17-24-12-15-29(16-13-24)35-23-26-8-5-4-6-9-26)18-7-10-25-11-14-27-21-30(33-2)31(34-3)22-28(27)20-25;/h4-6,8-9,12-13,15-16,21-22,25H,7,10-11,14,17-20,23H2,1-3H3;1H.
What are the key properties of 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride?
3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride has a molecular weight of 510.12 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 70363973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).