N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine

C27H35NO5 — CID 3010631

IUPACN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)cc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H35NO5/c1-17(2)14-28-15-20-10-19-12-25(32-6)26(33-7)13-21(19)27(22(20)16-29-3)18-8-9-23(30-4)24(11-18)31-5/h8-13,17,28H,14-16H2,1-7H3
InChIKeyZITHCGCGEBYONJ-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.43
Rot. Bonds11

About N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine

N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 3010631) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID3010631
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)cc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H35NO5/c1-17(2)14-28-15-20-10-19-12-25(32-6)26(33-7)13-21(19)27(22(20)16-29-3)18-8-9-23(30-4)24(11-18)31-5/h8-13,17,28H,14-16H2,1-7H3
InChIKeyZITHCGCGEBYONJ-UHFFFAOYSA-N
XLogP5.43
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Dimethoxy-N,N-dimethyl-1-phenanthreneethanamine
CID 96918
(14aR)-11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine
CID 92765
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 3750957
8-Methoxy-1,2,3,4-tetrahydrobenzo[h]isoquinoline
CID 44352179
N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine
CID 781301
3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 10362241
N-Nornuciferine
CID 12313579
Thalicpureine
CID 10430190
N-[2-(3-phenyl-7-methoxynaphth-1-yl)ethyl] acetamide
CID 9818487
N-[2-(3-(3-Methoxymethylphenyl)-7-methoxynaphth-1-yl)ethyl]acetamide
CID 12985493
(+-)-Tetrahydropapaverine
CID 5418

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine (CID 3010631) is N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine is COCc1c(CNCC(C)C)cc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZITHCGCGEBYONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-17(2)14-28-15-20-10-19-12-25(32-6)26(33-7)13-21(19)27(22(20)16-29-3)18-8-9-23(30-4)24(11-18)31-5/h8-13,17,28H,14-16H2,1-7H3.
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 453.58 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)naphthalen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 3010631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).