N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine

C27H33NO2 — CID 156791735

IUPACN-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine
SMILESCOc1cccc(C(C)(C)NCCCCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H33NO2/c1-27(2,24-15-10-16-25(20-24)29-3)28-18-8-7-11-22-14-9-17-26(19-22)30-21-23-12-5-4-6-13-23/h4-6,9-10,12-17,19-20,28H,7-8,11,18,21H2,1-3H3
InChIKeyNQULGFTWLWXLGF-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.12
Rot. Bonds11

About N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine

N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine (PubChem CID 156791735) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine
PubChem CID156791735
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC NameN-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine
SMILESCOc1cccc(C(C)(C)NCCCCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H33NO2/c1-27(2,24-15-10-16-25(20-24)29-3)28-18-8-7-11-22-14-9-17-26(19-22)30-21-23-12-5-4-6-13-23/h4-6,9-10,12-17,19-20,28H,7-8,11,18,21H2,1-3H3
InChIKeyNQULGFTWLWXLGF-UHFFFAOYSA-N
XLogP6.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3-methoxyphenyl)propan-2-ylamino]butyl]phenol
CID 156791741
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374
1-phenylmethoxy-3-propylbenzene
CID 58977798
1-(4-chlorobutyl)-3-methoxybenzene
CID 10774359
2-[3,5-bis(phenylmethoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 564164
2-methyl-N-[3-(4-phenylmethoxyphenyl)propyl]propan-2-amine
CID 56995593
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine?
The IUPAC name of N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine (CID 156791735) is N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine?
The canonical SMILES for N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine is COc1cccc(C(C)(C)NCCCCc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine?
The InChIKey is NQULGFTWLWXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-27(2,24-15-10-16-25(20-24)29-3)28-18-8-7-11-22-14-9-17-26(19-22)30-21-23-12-5-4-6-13-23/h4-6,9-10,12-17,19-20,28H,7-8,11,18,21H2,1-3H3.
What are the key properties of N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine?
N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine has a molecular weight of 403.57 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)propan-2-yl]-4-(3-phenylmethoxyphenyl)butan-1-amine is sourced from PubChem (CID 156791735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).