2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid

C13H19ClN2O3 — CID 18940369

IUPAC2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid
SMILESNCCCCC(N)(OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c14-11-5-3-10(4-6-11)9-19-13(16,12(17)18)7-1-2-8-15/h3-6H,1-2,7-9,15-16H2,(H,17,18)
InChIKeyXUBWIMUOYLCZCC-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.73
Rot. Bonds8

About 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid

2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid (PubChem CID 18940369) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid
PubChem CID18940369
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid
SMILESNCCCCC(N)(OCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c14-11-5-3-10(4-6-11)9-19-13(16,12(17)18)7-1-2-8-15/h3-6H,1-2,7-9,15-16H2,(H,17,18)
InChIKeyXUBWIMUOYLCZCC-UHFFFAOYSA-N
XLogP1.73
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-methylpropanoyl chloride
CID 154165073
2-[(4-chlorophenyl)methoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 13384299
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
2-(4-chlorophenyl)-2-phenylmethoxypent-3-ynoic acid
CID 57304576
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
azane;2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-phenylbutanoic acid
CID 173433040

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid?
The IUPAC name of 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid (CID 18940369) is 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid.
What is the SMILES notation for 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid?
The canonical SMILES for 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid is NCCCCC(N)(OCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid?
The InChIKey is XUBWIMUOYLCZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c14-11-5-3-10(4-6-11)9-19-13(16,12(17)18)7-1-2-8-15/h3-6H,1-2,7-9,15-16H2,(H,17,18).
What are the key properties of 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid?
2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid has a molecular weight of 286.76 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-[(4-chlorophenyl)methoxy]hexanoic acid is sourced from PubChem (CID 18940369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).