1-(3-amino-4-methylanilino)-4-methylpentan-2-ol

C13H22N2O — CID 107151145

IUPAC1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
SMILESCc1ccc(NCC(O)CC(C)C)cc1N
InChIInChI=1S/C13H22N2O/c1-9(2)6-12(16)8-15-11-5-4-10(3)13(14)7-11/h4-5,7,9,12,15-16H,6,8,14H2,1-3H3
InChIKeyHMBHYVKAEYKXET-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds5

About 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol

1-(3-amino-4-methylanilino)-4-methylpentan-2-ol (PubChem CID 107151145) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
PubChem CID107151145
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-amino-4-methylanilino)-4-methylpentan-2-ol
SMILESCc1ccc(NCC(O)CC(C)C)cc1N
InChIInChI=1S/C13H22N2O/c1-9(2)6-12(16)8-15-11-5-4-10(3)13(14)7-11/h4-5,7,9,12,15-16H,6,8,14H2,1-3H3
InChIKeyHMBHYVKAEYKXET-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

1-(4-amino-3-propan-2-yloxyanilino)-4-methylpentan-2-ol
CID 107151111
4-methyl-1-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142252
2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
CID 62911636
2-(3-amino-4-methylanilino)-1-cyclopropylethanol
CID 63295237
1-(4-amino-3-propoxyanilino)-4-methylpentan-2-ol
CID 107151168
1-(4-amino-3-methylanilino)-3-methoxypropan-2-ol
CID 23104377
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
4-methyl-1-(pyridin-4-ylamino)pentan-2-ol
CID 107153295
1-(3,4-diaminoanilino)pentan-2-ol
CID 106751189
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018
1-[(3-amino-6-methyl-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 107151105
N-(3-amino-4-methylphenyl)-2-(4-methylpentan-2-yloxy)acetamide
CID 43376679

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol?
The IUPAC name of 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol (CID 107151145) is 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol.
What is the SMILES notation for 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol?
The canonical SMILES for 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol is Cc1ccc(NCC(O)CC(C)C)cc1N.
What is the InChIKey of 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol?
The InChIKey is HMBHYVKAEYKXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)6-12(16)8-15-11-5-4-10(3)13(14)7-11/h4-5,7,9,12,15-16H,6,8,14H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol?
1-(3-amino-4-methylanilino)-4-methylpentan-2-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 1-(3-amino-4-methylanilino)-4-methylpentan-2-ol is sourced from PubChem (CID 107151145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).