2-chloroacetic acid;dodecan-1-amine

C14H30ClNO2 — CID 12721583

IUPAC2-chloroacetic acid;dodecan-1-amine
SMILESCCCCCCCCCCCCN.O=C(O)CCl
InChIInChI=1S/C12H27N.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-13H2,1H3;1H2,(H,4,5)
InChIKeyLCZIQCSYIXULBD-UHFFFAOYSA-N
MW279.85 g/mol
LogP4.18
Rot. Bonds11

About 2-chloroacetic acid;dodecan-1-amine

2-chloroacetic acid;dodecan-1-amine (PubChem CID 12721583) has the molecular formula C14H30ClNO2 and a molecular weight of 279.85 g/mol. Its IUPAC name is 2-chloroacetic acid;dodecan-1-amine.

Molecular Properties

Compound Name2-chloroacetic acid;dodecan-1-amine
PubChem CID12721583
Molecular FormulaC14H30ClNO2
Molecular Weight279.85 g/mol
Exact Mass279.20
IUPAC Name2-chloroacetic acid;dodecan-1-amine
SMILESCCCCCCCCCCCCN.O=C(O)CCl
InChIInChI=1S/C12H27N.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-13H2,1H3;1H2,(H,4,5)
InChIKeyLCZIQCSYIXULBD-UHFFFAOYSA-N
XLogP4.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

octan-1-amine;propanoic acid
CID 87949597
azane;2-chloroacetic acid;heptadecane
CID 174502189
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
decan-1-amine;dodecanoic acid
CID 173305256
pentan-1-amine;tetradecanoic acid
CID 174809000
hexadecanoic acid;pentan-1-amine
CID 161401164
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;dodecan-1-amine?
The IUPAC name of 2-chloroacetic acid;dodecan-1-amine (CID 12721583) is 2-chloroacetic acid;dodecan-1-amine.
What is the SMILES notation for 2-chloroacetic acid;dodecan-1-amine?
The canonical SMILES for 2-chloroacetic acid;dodecan-1-amine is CCCCCCCCCCCCN.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;dodecan-1-amine?
The InChIKey is LCZIQCSYIXULBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H3ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13;3-1-2(4)5/h2-13H2,1H3;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;dodecan-1-amine?
2-chloroacetic acid;dodecan-1-amine has a molecular weight of 279.85 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;dodecan-1-amine is sourced from PubChem (CID 12721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).