3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine

C14H20ClNO2 — CID 173369004

IUPAC3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine
SMILESNCCCC=Cc1ccccc1.O=C(Cl)CCO
InChIInChI=1S/C11H15N.C3H5ClO2/c12-10-6-2-5-9-11-7-3-1-4-8-11;4-3(6)1-2-5/h1,3-5,7-9H,2,6,10,12H2;5H,1-2H2
InChIKeyOFSVIUAZCLJJSW-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.57
Rot. Bonds6

About 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine

3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine (PubChem CID 173369004) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine.

Molecular Properties

Compound Name3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine
PubChem CID173369004
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine
SMILESNCCCC=Cc1ccccc1.O=C(Cl)CCO
InChIInChI=1S/C11H15N.C3H5ClO2/c12-10-6-2-5-9-11-7-3-1-4-8-11;4-3(6)1-2-5/h1,3-5,7-9H,2,6,10,12H2;5H,1-2H2
InChIKeyOFSVIUAZCLJJSW-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-9-phenylnon-8-en-1-ol
CID 10489025
7-phenylhept-6-en-2-one
CID 582607
4-hydroxy-2-methylidenebutanamide;4-phenylbut-3-en-1-ol
CID 175582028
(E)-5-phenylpent-4-enoic acid
CID 5370650
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
(E)-1-(4-chlorophenyl)-5-phenylpent-4-en-1-one
CID 11346279
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065
(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296
(E)-2-hydroxy-2-methyl-7-phenylhept-6-en-3-one
CID 89392767

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine?
The IUPAC name of 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine (CID 173369004) is 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine.
What is the SMILES notation for 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine?
The canonical SMILES for 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine is NCCCC=Cc1ccccc1.O=C(Cl)CCO.
What is the InChIKey of 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine?
The InChIKey is OFSVIUAZCLJJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C3H5ClO2/c12-10-6-2-5-9-11-7-3-1-4-8-11;4-3(6)1-2-5/h1,3-5,7-9H,2,6,10,12H2;5H,1-2H2.
What are the key properties of 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine?
3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine has a molecular weight of 269.77 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropanoyl chloride;5-phenylpent-4-en-1-amine is sourced from PubChem (CID 173369004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).