acetyl chloride;6-amino-2-(benzylamino)hexanoic acid

C15H23ClN2O3 — CID 174530282

IUPACacetyl chloride;6-amino-2-(benzylamino)hexanoic acid
SMILESCC(=O)Cl.NCCCCC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O2.C2H3ClO/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17);1H3
InChIKeyAYIPSVVSQCQOHJ-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.13
Rot. Bonds8

About acetyl chloride;6-amino-2-(benzylamino)hexanoic acid

acetyl chloride;6-amino-2-(benzylamino)hexanoic acid (PubChem CID 174530282) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is acetyl chloride;6-amino-2-(benzylamino)hexanoic acid.

Molecular Properties

Compound Nameacetyl chloride;6-amino-2-(benzylamino)hexanoic acid
PubChem CID174530282
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nameacetyl chloride;6-amino-2-(benzylamino)hexanoic acid
SMILESCC(=O)Cl.NCCCCC(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O2.C2H3ClO/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17);1H3
InChIKeyAYIPSVVSQCQOHJ-UHFFFAOYSA-N
XLogP2.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetyl chloride;6-amino-2-(benzylamino)hexanoic 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

2-(benzylamino)nonanoic acid
CID 54889620
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
CID 69111265
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
CID 53471676
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;6-amino-2-(benzylamino)hexanoic acid?
The IUPAC name of acetyl chloride;6-amino-2-(benzylamino)hexanoic acid (CID 174530282) is acetyl chloride;6-amino-2-(benzylamino)hexanoic acid.
What is the SMILES notation for acetyl chloride;6-amino-2-(benzylamino)hexanoic acid?
The canonical SMILES for acetyl chloride;6-amino-2-(benzylamino)hexanoic acid is CC(=O)Cl.NCCCCC(NCc1ccccc1)C(=O)O.
What is the InChIKey of acetyl chloride;6-amino-2-(benzylamino)hexanoic acid?
The InChIKey is AYIPSVVSQCQOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.C2H3ClO/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17);1H3.
What are the key properties of acetyl chloride;6-amino-2-(benzylamino)hexanoic acid?
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid has a molecular weight of 314.81 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;6-amino-2-(benzylamino)hexanoic acid is sourced from PubChem (CID 174530282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).