N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine

C24H35NO3 — CID 2965343

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(OC(C)C)cc2)C(C)C)cc1OC
InChIInChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3
InChIKeyAKKNPBZYGGQDLY-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.41
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine (PubChem CID 2965343) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
PubChem CID2965343
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
SMILESCOc1ccc(CNCCC(c2ccc(OC(C)C)cc2)C(C)C)cc1OC
InChIInChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3
InChIKeyAKKNPBZYGGQDLY-UHFFFAOYSA-N
XLogP5.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
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]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine (CID 2965343) is N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine is COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)C(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine?
The InChIKey is AKKNPBZYGGQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-17(2)22(20-8-10-21(11-9-20)28-18(3)4)13-14-25-16-19-7-12-23(26-5)24(15-19)27-6/h7-12,15,17-18,22,25H,13-14,16H2,1-6H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine has a molecular weight of 385.55 g/mol, XLogP of 5.41, 11 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]-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine is sourced from PubChem (CID 2965343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).