N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine

C18H26N2O — CID 64600295

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H26N2O/c1-14(10-11-21-4)19-13-17-12-15(2)20(16(17)3)18-8-6-5-7-9-18/h5-9,12,14,19H,10-11,13H2,1-4H3
InChIKeyBMABZVGJOULPJP-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.61
Rot. Bonds7

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine (PubChem CID 64600295) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine
PubChem CID64600295
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C18H26N2O/c1-14(10-11-21-4)19-13-17-12-15(2)20(16(17)3)18-8-6-5-7-9-18/h5-9,12,14,19H,10-11,13H2,1-4H3
InChIKeyBMABZVGJOULPJP-UHFFFAOYSA-N
XLogP3.61
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methylpentan-2-amine
CID 43371760
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-methoxypropan-1-amine
CID 43090159
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
CID 61499817
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylmethanamine
CID 43090175
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-methylpropan-2-amine
CID 43154800
N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 104854106
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43235432
4-methoxy-N-[(4-phenylphenyl)methyl]butan-2-amine
CID 62734283
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxybutan-2-amine
CID 79579267
N-[(2-fluoro-5-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 115632231
N-[(2,5-dimethylfuran-3-yl)methyl]-4-methoxybutan-2-amine
CID 115688380
5-[(4-methoxybutan-2-ylamino)methyl]-1,2-dimethylpyrrole-3-carboxylic acid
CID 114273545

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine (CID 64600295) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine is COCCC(C)NCc1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine?
The InChIKey is BMABZVGJOULPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14(10-11-21-4)19-13-17-12-15(2)20(16(17)3)18-8-6-5-7-9-18/h5-9,12,14,19H,10-11,13H2,1-4H3.
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine has a molecular weight of 286.42 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 64600295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).