2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine

C17H27N3O — CID 123158947

IUPAC2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine
SMILES[H]/N=C(\C)C(C)/C(=N\C)c1ccc(OC)c(CCN(C)C)c1
InChIInChI=1S/C17H27N3O/c1-12(13(2)18)17(19-3)15-7-8-16(21-6)14(11-15)9-10-20(4)5/h7-8,11-12,18H,9-10H2,1-6H3/b18-13+,19-17+
InChIKeyRVNMYIPYSGRJQQ-JYRUFNGFSA-N
MW289.42 g/mol
LogP2.89
Rot. Bonds7

About 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine

2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine (PubChem CID 123158947) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine
PubChem CID123158947
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine
SMILES[H]/N=C(\C)C(C)/C(=N\C)c1ccc(OC)c(CCN(C)C)c1
InChIInChI=1S/C17H27N3O/c1-12(13(2)18)17(19-3)15-7-8-16(21-6)14(11-15)9-10-20(4)5/h7-8,11-12,18H,9-10H2,1-6H3/b18-13+,19-17+
InChIKeyRVNMYIPYSGRJQQ-JYRUFNGFSA-N
XLogP2.89
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylethanamine
CID 117043743
2-(5-acetyl-2-methoxyphenyl)-N-butan-2-yl-N-methylacetamide
CID 134006092
3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 60691394
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141026
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
N-(bromomethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
CID 115262362
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
2-N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040130
N-(hydrazinylmethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
CID 115261259
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
1-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60691475
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003

Frequently Asked Questions

What is the IUPAC name of 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine (CID 123158947) is 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine is [H]/N=C(\C)C(C)/C(=N\C)c1ccc(OC)c(CCN(C)C)c1.
What is the InChIKey of 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine?
The InChIKey is RVNMYIPYSGRJQQ-JYRUFNGFSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(13(2)18)17(19-3)15-7-8-16(21-6)14(11-15)9-10-20(4)5/h7-8,11-12,18H,9-10H2,1-6H3/b18-13+,19-17+.
What are the key properties of 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine?
2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine has a molecular weight of 289.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[C-(3-iminobutan-2-yl)-N-methylcarbonimidoyl]-2-methoxyphenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 123158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).