4-anilino-4-methylhexanoic acid

C13H19NO2 — CID 70438970

IUPAC4-anilino-4-methylhexanoic acid
SMILESCCC(C)(CCC(=O)O)Nc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(2,10-9-12(15)16)14-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3,(H,15,16)
InChIKeyYJWZCRDLQOMFMB-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.13
Rot. Bonds6

About 4-anilino-4-methylhexanoic acid

4-anilino-4-methylhexanoic acid (PubChem CID 70438970) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-anilino-4-methylhexanoic acid.

Molecular Properties

Compound Name4-anilino-4-methylhexanoic acid
PubChem CID70438970
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-anilino-4-methylhexanoic acid
SMILESCCC(C)(CCC(=O)O)Nc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(2,10-9-12(15)16)14-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3,(H,15,16)
InChIKeyYJWZCRDLQOMFMB-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
2-amino-2-anilinopentanedioic acid
CID 19022725
2-anilino-2-methylpentan-1-ol
CID 61046243
2-anilino-2-methylpentanoic acid
CID 60992039
N-ethylaniline;propanedioic acid
CID 67742199
2-methyl-2-N-phenylpentane-1,2-diamine
CID 65379502
2-anilino-2-hydroxypropanoic acid
CID 159388558
CID 138976934
CID 138976934
N-(4-methyldecan-4-yl)aniline
CID 166741267
2-anilino-2-ethylbutan-1-ol
CID 61046791
4,4-dimethylhexanoic acid
CID 12563914
2-anilino-2-decyltridecanoic acid
CID 139977207

Frequently Asked Questions

What is the IUPAC name of 4-anilino-4-methylhexanoic acid?
The IUPAC name of 4-anilino-4-methylhexanoic acid (CID 70438970) is 4-anilino-4-methylhexanoic acid.
What is the SMILES notation for 4-anilino-4-methylhexanoic acid?
The canonical SMILES for 4-anilino-4-methylhexanoic acid is CCC(C)(CCC(=O)O)Nc1ccccc1.
What is the InChIKey of 4-anilino-4-methylhexanoic acid?
The InChIKey is YJWZCRDLQOMFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-13(2,10-9-12(15)16)14-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-anilino-4-methylhexanoic acid?
4-anilino-4-methylhexanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-4-methylhexanoic acid is sourced from PubChem (CID 70438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).