6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid

C14H19Cl2NO2 — CID 65289912

IUPAC6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1c(Cl)cccc1Cl)CCC(=O)O
InChIInChI=1S/C14H19Cl2NO2/c1-10(5-6-14(18)19)7-8-17-9-11-12(15)3-2-4-13(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeyXYZPHKCWBDQRFN-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.97
Rot. Bonds8

About 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid

6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid (PubChem CID 65289912) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
PubChem CID65289912
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1c(Cl)cccc1Cl)CCC(=O)O
InChIInChI=1S/C14H19Cl2NO2/c1-10(5-6-14(18)19)7-8-17-9-11-12(15)3-2-4-13(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeyXYZPHKCWBDQRFN-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.97
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-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 112652751
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896
6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid (CID 65289912) is 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1c(Cl)cccc1Cl)CCC(=O)O.
What is the InChIKey of 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is XYZPHKCWBDQRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-10(5-6-14(18)19)7-8-17-9-11-12(15)3-2-4-13(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19).
What are the key properties of 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid?
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 304.22 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65289912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).