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

C13H22N2O — CID 65047711

IUPAC3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine
SMILESCOCC(Nc1cc(N)ccc1C)C(C)C
InChIInChI=1S/C13H22N2O/c1-9(2)13(8-16-4)15-12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8,14H2,1-4H3
InChIKeyLMEWMCLAMIHHCE-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.66
Rot. Bonds5

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

3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine (PubChem CID 65047711) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine
PubChem CID65047711
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine
SMILESCOCC(Nc1cc(N)ccc1C)C(C)C
InChIInChI=1S/C13H22N2O/c1-9(2)13(8-16-4)15-12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8,14H2,1-4H3
InChIKeyLMEWMCLAMIHHCE-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
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
3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine
CID 66195446
4-amino-3-[(1-methoxy-3-methylbutan-2-yl)amino]benzenesulfonamide
CID 82898469
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline;hydrochloride
CID 126809410
4-amino-2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65050020
3-(1-methoxypropan-2-ylamino)-4-methylbenzenesulfonamide
CID 62536999
4-methyl-3-N-(3-methylbutyl)benzene-1,3-diamine
CID 62590495

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine (CID 65047711) is 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine is COCC(Nc1cc(N)ccc1C)C(C)C.
What is the InChIKey of 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is LMEWMCLAMIHHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)13(8-16-4)15-12-7-11(14)6-5-10(12)3/h5-7,9,13,15H,8,14H2,1-4H3.
What are the key properties of 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine?
3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 65047711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).