1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine

C13H23N3O — CID 113393377

IUPAC1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine
SMILESCNCCN(C)c1cccc(OC(C)C)c1N
InChIInChI=1S/C13H23N3O/c1-10(2)17-12-7-5-6-11(13(12)14)16(4)9-8-15-3/h5-7,10,15H,8-9,14H2,1-4H3
InChIKeyNTFIRLUTBZDOGB-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.71
Rot. Bonds6

About 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine

1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine (PubChem CID 113393377) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine
PubChem CID113393377
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine
SMILESCNCCN(C)c1cccc(OC(C)C)c1N
InChIInChI=1S/C13H23N3O/c1-10(2)17-12-7-5-6-11(13(12)14)16(4)9-8-15-3/h5-7,10,15H,8-9,14H2,1-4H3
InChIKeyNTFIRLUTBZDOGB-UHFFFAOYSA-N
XLogP1.71
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-N-methyl-3-propan-2-yloxyanilino)-N,2-dimethylpropanamide
CID 106914387
2-(2-amino-N-methyl-3-propan-2-yloxyanilino)acetamide
CID 113393311
2-(2-amino-N-propan-2-yl-3-propan-2-yloxyanilino)ethanol
CID 113393349
N'-(2-bromophenyl)-N,N'-dimethylethane-1,2-diamine
CID 83543223
methyl 3-(N-methyl-2-propan-2-yloxyanilino)propanoate
CID 117029474
1-N-(1-methylsulfinylpropan-2-yl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113486360
2-(2-methoxy-6-propan-2-yloxyphenyl)-N-methylethanamine
CID 117320466
N'-(2-methoxy-4-propan-2-ylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 98784055
1-N-(cyclobutylmethyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393307
N'-(1-benzothiophen-7-yl)-N,N'-dimethylethane-1,2-diamine
CID 81146558
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000
[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone
CID 11189054

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine (CID 113393377) is 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine is CNCCN(C)c1cccc(OC(C)C)c1N.
What is the InChIKey of 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is NTFIRLUTBZDOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-10(2)17-12-7-5-6-11(13(12)14)16(4)9-8-15-3/h5-7,10,15H,8-9,14H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine?
1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 237.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[2-(methylamino)ethyl]-3-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 113393377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).