1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one

C19H24N2O2 — CID 146634697

IUPAC1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(C(O)Nc2ccccc2N)cc1
InChIInChI=1S/C19H24N2O2/c1-19(2,3)12-17(22)13-8-10-14(11-9-13)18(23)21-16-7-5-4-6-15(16)20/h4-11,18,21,23H,12,20H2,1-3H3
InChIKeyRQULLHWKIATJKQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.99
Rot. Bonds5

About 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one

1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one (PubChem CID 146634697) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
PubChem CID146634697
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(C(O)Nc2ccccc2N)cc1
InChIInChI=1S/C19H24N2O2/c1-19(2,3)12-17(22)13-8-10-14(11-9-13)18(23)21-16-7-5-4-6-15(16)20/h4-11,18,21,23H,12,20H2,1-3H3
InChIKeyRQULLHWKIATJKQ-UHFFFAOYSA-N
XLogP3.99
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
CID 58053064
1-[4-(2-aminoanilino)phenyl]ethanone
CID 82287828
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
2-(2-aminoanilino)propanoic acid
CID 67237083
2-N-(3,3-dimethylbutan-2-yl)benzene-1,2-diamine
CID 104827391
3-(2-aminoanilino)-4,4-dimethylpentan-1-ol
CID 106348387
N-[2-amino-4-(3,3-dimethylbutanoyl)phenyl]-2,2-dimethylbutanamide
CID 151797393
2-(2-aminoanilino)-2-(4-methylphenyl)ethanol
CID 139535831
N-(2-aminophenyl)-4-(3-methyl-2,4-dioxopentan-3-yl)benzamide
CID 59376462
N-(2-aminophenyl)-1-phosphanylformamide;ethane
CID 90955856
methyl 4-(2-aminoanilino)benzoate
CID 68667054
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one (CID 146634697) is 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(C(O)Nc2ccccc2N)cc1.
What is the InChIKey of 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is RQULLHWKIATJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-19(2,3)12-17(22)13-8-10-14(11-9-13)18(23)21-16-7-5-4-6-15(16)20/h4-11,18,21,23H,12,20H2,1-3H3.
What are the key properties of 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 312.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-aminoanilino)-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 146634697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).