4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol

C13H22N2O — CID 106140683

IUPAC4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
SMILESCc1cc(NCC(C)(C)CCO)ccc1N
InChIInChI=1S/C13H22N2O/c1-10-8-11(4-5-12(10)14)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9,14H2,1-3H3
InChIKeyXIUOEXGSUZWBTE-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds5

About 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol

4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol (PubChem CID 106140683) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
PubChem CID106140683
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
SMILESCc1cc(NCC(C)(C)CCO)ccc1N
InChIInChI=1S/C13H22N2O/c1-10-8-11(4-5-12(10)14)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9,14H2,1-3H3
InChIKeyXIUOEXGSUZWBTE-UHFFFAOYSA-N
XLogP2.40
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-3-methylanilino)-4,4-dimethylpentan-1-ol
CID 106141231
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
4-(2-amino-4-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140671
5-[4-amino-3-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
CID 106141163
2-[2-(4-amino-3-methylanilino)ethylamino]ethanol
CID 23104585
2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine
CID 79558680
4-[(5-amino-3-pyridinyl)amino]-3,3-dimethylbutan-1-ol
CID 106149745
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-(4-amino-3-methylanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 23104610
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
4-[(2-fluoro-4-pyridinyl)amino]-3,3-dimethylbutan-1-ol
CID 106149289

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol (CID 106140683) is 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol is Cc1cc(NCC(C)(C)CCO)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol?
The InChIKey is XIUOEXGSUZWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10-8-11(4-5-12(10)14)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9,14H2,1-3H3.
What are the key properties of 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol?
4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol has a molecular weight of 222.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 106140683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).