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

C12H20N2O — CID 64600487

IUPAC3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
SMILESCOCCC(C)Nc1cc(N)ccc1C
InChIInChI=1S/C12H20N2O/c1-9-4-5-11(13)8-12(9)14-10(2)6-7-15-3/h4-5,8,10,14H,6-7,13H2,1-3H3
InChIKeyRDIHPZBOGOQQDT-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.41
Rot. Bonds5

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

3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine (PubChem CID 64600487) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
PubChem CID64600487
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
SMILESCOCCC(C)Nc1cc(N)ccc1C
InChIInChI=1S/C12H20N2O/c1-9-4-5-11(13)8-12(9)14-10(2)6-7-15-3/h4-5,8,10,14H,6-7,13H2,1-3H3
InChIKeyRDIHPZBOGOQQDT-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine
CID 65047711
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
4-N-(4-methoxybutan-2-yl)-2-methylbenzene-1,4-diamine
CID 19861688
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
2-chloro-1-N-(1-methoxypropan-2-yl)benzene-1,4-diamine
CID 43115381
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 62534108
5-fluoro-N-[(2R)-1-methoxypropan-2-yl]-2-methylaniline
CID 94473006
2-fluoro-N-(4-methoxybutan-2-yl)-3-methylaniline
CID 115923356
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline;hydrochloride
CID 126809410
4-methyl-3-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62590164

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine (CID 64600487) is 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine is COCCC(C)Nc1cc(N)ccc1C.
What is the InChIKey of 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is RDIHPZBOGOQQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9-4-5-11(13)8-12(9)14-10(2)6-7-15-3/h4-5,8,10,14H,6-7,13H2,1-3H3.
What are the key properties of 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine?
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-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 3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 64600487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).