1-chloropentane;(2S)-2,6-diaminohexanoic acid

C11H25ClN2O2 — CID 174996013

IUPAC1-chloropentane;(2S)-2,6-diaminohexanoic acid
SMILESCCCCCCl.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H11Cl/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5-6/h5H,1-4,7-8H2,(H,9,10);2-5H2,1H3/t5-;/m0./s1
InChIKeyGYWICVOWLJZQFT-JEDNCBNOSA-N
MW252.79 g/mol
LogP1.94
Rot. Bonds8

About 1-chloropentane;(2S)-2,6-diaminohexanoic acid

1-chloropentane;(2S)-2,6-diaminohexanoic acid (PubChem CID 174996013) has the molecular formula C11H25ClN2O2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-chloropentane;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name1-chloropentane;(2S)-2,6-diaminohexanoic acid
PubChem CID174996013
Molecular FormulaC11H25ClN2O2
Molecular Weight252.79 g/mol
Exact Mass252.16
IUPAC Name1-chloropentane;(2S)-2,6-diaminohexanoic acid
SMILESCCCCCCl.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H11Cl/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5-6/h5H,1-4,7-8H2,(H,9,10);2-5H2,1H3/t5-;/m0./s1
InChIKeyGYWICVOWLJZQFT-JEDNCBNOSA-N
XLogP1.94
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-amino-6-chlorohexanoic acid
CID 14059993
(2S)-2,6-diaminohexanoic acid;tetrabutylazanium
CID 87083291
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 1-chloropentane;(2S)-2,6-diaminohexanoic acid (CID 174996013) is 1-chloropentane;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 1-chloropentane;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 1-chloropentane;(2S)-2,6-diaminohexanoic acid is CCCCCCl.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of 1-chloropentane;(2S)-2,6-diaminohexanoic acid?
The InChIKey is GYWICVOWLJZQFT-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H11Cl/c7-4-2-1-3-5(8)6(9)10;1-2-3-4-5-6/h5H,1-4,7-8H2,(H,9,10);2-5H2,1H3/t5-;/m0./s1.
What are the key properties of 1-chloropentane;(2S)-2,6-diaminohexanoic acid?
1-chloropentane;(2S)-2,6-diaminohexanoic acid has a molecular weight of 252.79 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 174996013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).