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

C13H22N2O — CID 62911636

IUPAC2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
SMILESCc1ccc(NC(CO)CC(C)C)cc1N
InChIInChI=1S/C13H22N2O/c1-9(2)6-12(8-16)15-11-5-4-10(3)13(14)7-11/h4-5,7,9,12,15-16H,6,8,14H2,1-3H3
InChIKeyUAFKXHBLXHJRSW-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds5

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

2-(3-amino-4-methylanilino)-4-methylpentan-1-ol (PubChem CID 62911636) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
PubChem CID62911636
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-(3-amino-4-methylanilino)-4-methylpentan-1-ol
SMILESCc1ccc(NC(CO)CC(C)C)cc1N
InChIInChI=1S/C13H22N2O/c1-9(2)6-12(8-16)15-11-5-4-10(3)13(14)7-11/h4-5,7,9,12,15-16H,6,8,14H2,1-3H3
InChIKeyUAFKXHBLXHJRSW-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-(3-amino-4-methylanilino)-4-methylpentan-2-ol
CID 107151145
2-(2-amino-5-chloroanilino)-4-methylpentan-1-ol
CID 115468697
N-(3-amino-4-methylphenyl)-2-(4-methylpentan-2-yloxy)acetamide
CID 43376679
N-(3-amino-4-methylphenyl)-4-methylpentanamide
CID 28776905
4-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 106750392
4-methyl-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62912151
2-(2-amino-4-chloro-5-fluoroanilino)-4-methylpentan-1-ol
CID 66077415
1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
CID 104528581
1-N-methoxy-4-methylbenzene-1,3-diamine
CID 87287100
2-(2-amino-5-fluoro-4-iodoanilino)-4-methylpentan-1-ol
CID 66100480
4-methyl-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-diamine
CID 62911996
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol?
The IUPAC name of 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol (CID 62911636) is 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol?
The canonical SMILES for 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol is Cc1ccc(NC(CO)CC(C)C)cc1N.
What is the InChIKey of 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol?
The InChIKey is UAFKXHBLXHJRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)6-12(8-16)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 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol?
2-(3-amino-4-methylanilino)-4-methylpentan-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 2-(3-amino-4-methylanilino)-4-methylpentan-1-ol is sourced from PubChem (CID 62911636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).