N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine

C24H35NO3 — CID 4206235

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine
SMILESCOc1ccc(C(CCNCc2ccc(OC)c(OC)c2)CCC(C)C)cc1
InChIInChI=1S/C24H35NO3/c1-18(2)6-8-21(20-9-11-22(26-3)12-10-20)14-15-25-17-19-7-13-23(27-4)24(16-19)28-5/h7,9-13,16,18,21,25H,6,8,14-15,17H2,1-5H3
InChIKeyMTCSBQUPURGFIT-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.41
Rot. Bonds12

About N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine (PubChem CID 4206235) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine
PubChem CID4206235
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine
SMILESCOc1ccc(C(CCNCc2ccc(OC)c(OC)c2)CCC(C)C)cc1
InChIInChI=1S/C24H35NO3/c1-18(2)6-8-21(20-9-11-22(26-3)12-10-20)14-15-25-17-19-7-13-23(27-4)24(16-19)28-5/h7,9-13,16,18,21,25H,6,8,14-15,17H2,1-5H3
InChIKeyMTCSBQUPURGFIT-UHFFFAOYSA-N
XLogP5.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine (CID 4206235) is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine is COc1ccc(C(CCNCc2ccc(OC)c(OC)c2)CCC(C)C)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine?
The InChIKey is MTCSBQUPURGFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-18(2)6-8-21(20-9-11-22(26-3)12-10-20)14-15-25-17-19-7-13-23(27-4)24(16-19)28-5/h7,9-13,16,18,21,25H,6,8,14-15,17H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine has a molecular weight of 385.55 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-6-methylheptan-1-amine is sourced from PubChem (CID 4206235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).