6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid

C15H22ClNO2 — CID 65287822

IUPAC6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccccc1Cl)CCC(=O)O
InChIInChI=1S/C15H22ClNO2/c1-15(2,8-7-14(18)19)9-10-17-11-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyIUONPOAQUFNOEJ-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.71
Rot. Bonds8

About 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287822) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287822
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccccc1Cl)CCC(=O)O
InChIInChI=1S/C15H22ClNO2/c1-15(2,8-7-14(18)19)9-10-17-11-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3,(H,18,19)
InChIKeyIUONPOAQUFNOEJ-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
6-[2-(2-chlorophenoxy)ethylamino]-4,4-dimethylhexanoic acid
CID 65287494
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
4,4-dimethyl-6-(1,2-oxazol-5-ylmethylamino)hexanoic acid
CID 65287088
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127354

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287822) is 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCc1ccccc1Cl)CCC(=O)O.
What is the InChIKey of 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is IUONPOAQUFNOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-15(2,8-7-14(18)19)9-10-17-11-12-5-3-4-6-13(12)16/h3-6,17H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 283.80 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).