6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid

C14H19ClN2O4 — CID 79555356

IUPAC6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(Cl)ccc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-10(2-5-14(18)19)6-7-16-9-11-8-12(15)3-4-13(11)17(20)21/h3-4,8,10,16H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyLBFRFAZKTSIXPF-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.23
Rot. Bonds9

About 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid

6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid (PubChem CID 79555356) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
PubChem CID79555356
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cc(Cl)ccc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-10(2-5-14(18)19)6-7-16-9-11-8-12(15)3-4-13(11)17(20)21/h3-4,8,10,16H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyLBFRFAZKTSIXPF-UHFFFAOYSA-N
XLogP3.23
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 111448882
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115642667
6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 112652751
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid (CID 79555356) is 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1cc(Cl)ccc1[N+](=O)[O-])CCC(=O)O.
What is the InChIKey of 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is LBFRFAZKTSIXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-10(2-5-14(18)19)6-7-16-9-11-8-12(15)3-4-13(11)17(20)21/h3-4,8,10,16H,2,5-7,9H2,1H3,(H,18,19).
What are the key properties of 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid?
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 79555356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).