N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine

C27H37NO3 — CID 14025509

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine
SMILESCCCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H37NO3/c1-6-7-8-9-11-23-14-15-25(29-3)21-24(23)12-10-18-28(2)19-17-22-13-16-26(30-4)27(20-22)31-5/h13-16,20-21H,6-8,10,12,17-19H2,1-5H3
InChIKeyBIEWIPIHZGCURV-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.36
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine (PubChem CID 14025509) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine
PubChem CID14025509
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine
SMILESCCCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H37NO3/c1-6-7-8-9-11-23-14-15-25(29-3)21-24(23)12-10-18-28(2)19-17-22-13-16-26(30-4)27(20-22)31-5/h13-16,20-21H,6-8,10,12,17-19H2,1-5H3
InChIKeyBIEWIPIHZGCURV-UHFFFAOYSA-N
XLogP5.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine (CID 14025509) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine is CCCCC#Cc1ccc(OC)cc1CCCN(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine?
The InChIKey is BIEWIPIHZGCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-6-7-8-9-11-23-14-15-25(29-3)21-24(23)12-10-18-28(2)19-17-22-13-16-26(30-4)27(20-22)31-5/h13-16,20-21H,6-8,10,12,17-19H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine has a molecular weight of 423.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 14025509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).