N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

C20H27NO3 — CID 2846577

IUPACN-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H27NO3/c1-15(5-6-16-7-9-18(22-2)10-8-16)21-14-17-11-19(23-3)13-20(12-17)24-4/h7-13,15,21H,5-6,14H2,1-4H3
InChIKeyOBPUITQZJORPDV-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.82
Rot. Bonds9

About N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 2846577) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
PubChem CID2846577
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C20H27NO3/c1-15(5-6-16-7-9-18(22-2)10-8-16)21-14-17-11-19(23-3)13-20(12-17)24-4/h7-13,15,21H,5-6,14H2,1-4H3
InChIKeyOBPUITQZJORPDV-UHFFFAOYSA-N
XLogP3.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (CID 2846577) is N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CCC(C)NCc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is OBPUITQZJORPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-15(5-6-16-7-9-18(22-2)10-8-16)21-14-17-11-19(23-3)13-20(12-17)24-4/h7-13,15,21H,5-6,14H2,1-4H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 329.44 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 2846577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).