3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine

C30H35NO3 — CID 70363653

IUPAC3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)=C2
InChIInChI=1S/C30H35NO3/c1-31(16-7-10-25-18-26-20-29(32-2)30(33-3)21-27(26)19-25)17-15-23-11-13-28(14-12-23)34-22-24-8-5-4-6-9-24/h4-6,8-9,11-14,18,20-21H,7,10,15-17,19,22H2,1-3H3
InChIKeyNFMJDTDLRNGULW-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.18
Rot. Bonds12

About 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine

3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine (PubChem CID 70363653) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine
PubChem CID70363653
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)=C2
InChIInChI=1S/C30H35NO3/c1-31(16-7-10-25-18-26-20-29(32-2)30(33-3)21-27(26)19-25)17-15-23-11-13-28(14-12-23)34-22-24-8-5-4-6-9-24/h4-6,8-9,11-14,18,20-21H,7,10,15-17,19,22H2,1-3H3
InChIKeyNFMJDTDLRNGULW-UHFFFAOYSA-N
XLogP6.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydro-1H-inden-1-ol
CID 70363647
3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
CID 70363973
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
CID 70363847
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
2,3-dimethoxy-7-[3-[methyl(3-phenylpropyl)amino]propyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-ol
CID 15622939
2-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600594
2-(4-methoxy-3-phenylmethoxyphenyl)-N,N-dimethylethanamine
CID 18986890
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine (CID 70363653) is 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine is COc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)=C2.
What is the InChIKey of 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is NFMJDTDLRNGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-31(16-7-10-25-18-26-20-29(32-2)30(33-3)21-27(26)19-25)17-15-23-11-13-28(14-12-23)34-22-24-8-5-4-6-9-24/h4-6,8-9,11-14,18,20-21H,7,10,15-17,19,22H2,1-3H3.
What are the key properties of 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine?
3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 457.61 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1H-inden-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 70363653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).