4-(octylamino)butanoyl chloride;hydrochloride

C12H25Cl2NO — CID 87609657

IUPAC4-(octylamino)butanoyl chloride;hydrochloride
SMILESCCCCCCCCNCCCC(=O)Cl.Cl
InChIInChI=1S/C12H24ClNO.ClH/c1-2-3-4-5-6-7-10-14-11-8-9-12(13)15;/h14H,2-11H2,1H3;1H
InChIKeyHLAFGEMRCYZWOQ-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.90
Rot. Bonds11

About 4-(octylamino)butanoyl chloride;hydrochloride

4-(octylamino)butanoyl chloride;hydrochloride (PubChem CID 87609657) has the molecular formula C12H25Cl2NO and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-(octylamino)butanoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(octylamino)butanoyl chloride;hydrochloride
PubChem CID87609657
Molecular FormulaC12H25Cl2NO
Molecular Weight270.24 g/mol
Exact Mass269.13
IUPAC Name4-(octylamino)butanoyl chloride;hydrochloride
SMILESCCCCCCCCNCCCC(=O)Cl.Cl
InChIInChI=1S/C12H24ClNO.ClH/c1-2-3-4-5-6-7-10-14-11-8-9-12(13)15;/h14H,2-11H2,1H3;1H
InChIKeyHLAFGEMRCYZWOQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonadecanoyl chloride
CID 4250939
4-[4-(tetradecylamino)butylamino]butanamide
CID 175024979
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N-hexylhexan-1-amine;hydrochloride
CID 519999
N-octylnonan-1-amine;hydrochloride
CID 90480847
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235
12-(hexylamino)dodecanamide
CID 174861179
13-(hexylamino)tridecanoic acid
CID 21488721
6-(hentetracontylamino)hexanoic acid
CID 146291055

Frequently Asked Questions

What is the IUPAC name of 4-(octylamino)butanoyl chloride;hydrochloride?
The IUPAC name of 4-(octylamino)butanoyl chloride;hydrochloride (CID 87609657) is 4-(octylamino)butanoyl chloride;hydrochloride.
What is the SMILES notation for 4-(octylamino)butanoyl chloride;hydrochloride?
The canonical SMILES for 4-(octylamino)butanoyl chloride;hydrochloride is CCCCCCCCNCCCC(=O)Cl.Cl.
What is the InChIKey of 4-(octylamino)butanoyl chloride;hydrochloride?
The InChIKey is HLAFGEMRCYZWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO.ClH/c1-2-3-4-5-6-7-10-14-11-8-9-12(13)15;/h14H,2-11H2,1H3;1H.
What are the key properties of 4-(octylamino)butanoyl chloride;hydrochloride?
4-(octylamino)butanoyl chloride;hydrochloride has a molecular weight of 270.24 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octylamino)butanoyl chloride;hydrochloride is sourced from PubChem (CID 87609657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).