3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine

C13H22N2O — CID 106328150

IUPAC3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine
SMILESCCC(C)(CC)Nc1cccc(OC)c1N
InChIInChI=1S/C13H22N2O/c1-5-13(3,6-2)15-10-8-7-9-11(16-4)12(10)14/h7-9,15H,5-6,14H2,1-4H3
InChIKeyISFRIFSNESBOQP-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.27
Rot. Bonds5

About 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine

3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine (PubChem CID 106328150) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine
PubChem CID106328150
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine
SMILESCCC(C)(CC)Nc1cccc(OC)c1N
InChIInChI=1S/C13H22N2O/c1-5-13(3,6-2)15-10-8-7-9-11(16-4)12(10)14/h7-9,15H,5-6,14H2,1-4H3
InChIKeyISFRIFSNESBOQP-UHFFFAOYSA-N
XLogP3.27
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251525
2-amino-3-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 114174079
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
2,6-dimethoxyaniline;ethane
CID 145233133
2-(2-amino-3-methoxyanilino)-N-ethylethanesulfonamide
CID 106334340
3-methoxy-1-N-(2-pyrazol-1-ylethyl)benzene-1,2-diamine
CID 113392574
3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814794
3-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,2-diamine
CID 107643367
1-N-(2-fluorophenyl)-3-methoxybenzene-1,2-diamine
CID 113392493
3-methoxy-1-N-[1-(trifluoromethyl)cyclopropyl]benzene-1,2-diamine
CID 106217345
1-N-(4-fluoro-3-methoxyphenyl)-3-methoxybenzene-1,2-diamine
CID 114837261
5-(2-amino-3-methoxyanilino)-2-methylpentan-1-ol
CID 106154653

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine (CID 106328150) is 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine is CCC(C)(CC)Nc1cccc(OC)c1N.
What is the InChIKey of 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine?
The InChIKey is ISFRIFSNESBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-13(3,6-2)15-10-8-7-9-11(16-4)12(10)14/h7-9,15H,5-6,14H2,1-4H3.
What are the key properties of 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine?
3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-(3-methylpentan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 106328150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).