2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine

C12H20N2O — CID 115550603

IUPAC2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine
SMILESCOCCC(C)Nc1c(C)cccc1N
InChIInChI=1S/C12H20N2O/c1-9-5-4-6-11(13)12(9)14-10(2)7-8-15-3/h4-6,10,14H,7-8,13H2,1-3H3
InChIKeyQQJKBNSAXVHFGZ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.41
Rot. Bonds5

About 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine

2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine (PubChem CID 115550603) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine
PubChem CID115550603
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine
SMILESCOCCC(C)Nc1c(C)cccc1N
InChIInChI=1S/C12H20N2O/c1-9-5-4-6-11(13)12(9)14-10(2)7-8-15-3/h4-6,10,14H,7-8,13H2,1-3H3
InChIKeyQQJKBNSAXVHFGZ-UHFFFAOYSA-N
XLogP2.41
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-2,6-dimethylaniline
CID 10899497
4-N-(4-methoxybutan-2-yl)-2-methylbenzene-1,4-diamine
CID 19861688
2-fluoro-N-(4-methoxybutan-2-yl)-3-methylaniline
CID 115923356
2,6-difluoro-N-(4-methoxybutan-2-yl)-3-methylaniline
CID 82816575
2-N-(3-ethylpentan-2-yl)-3-methylbenzene-1,2-diamine
CID 115550554
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
2-(2-amino-6-methylanilino)propane-1,3-diol
CID 115550630
2-chloro-N-(1-methoxypropan-2-yl)-6-methylaniline
CID 66251264
(2S)-2-(2-amino-6-methylanilino)-3-methylbutan-1-ol
CID 115550688
3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 82668611
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
CID 64604925

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine (CID 115550603) is 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine is COCCC(C)Nc1c(C)cccc1N.
What is the InChIKey of 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine?
The InChIKey is QQJKBNSAXVHFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9-5-4-6-11(13)12(9)14-10(2)7-8-15-3/h4-6,10,14H,7-8,13H2,1-3H3.
What are the key properties of 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine?
2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine has a molecular weight of 208.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxybutan-2-yl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 115550603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).