2-chloroacetic acid;N,N-dimethyldodecan-1-amine

C16H34ClNO2 — CID 71300539

IUPAC2-chloroacetic acid;N,N-dimethyldodecan-1-amine
SMILESCCCCCCCCCCCCN(C)C.O=C(O)CCl
InChIInChI=1S/C14H31N.C2H3ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;3-1-2(4)5/h4-14H2,1-3H3;1H2,(H,4,5)
InChIKeyBSHYKFRMNOHAAR-UHFFFAOYSA-N
MW307.91 g/mol
LogP4.78
Rot. Bonds12

About 2-chloroacetic acid;N,N-dimethyldodecan-1-amine

2-chloroacetic acid;N,N-dimethyldodecan-1-amine (PubChem CID 71300539) has the molecular formula C16H34ClNO2 and a molecular weight of 307.91 g/mol. Its IUPAC name is 2-chloroacetic acid;N,N-dimethyldodecan-1-amine.

Molecular Properties

Compound Name2-chloroacetic acid;N,N-dimethyldodecan-1-amine
PubChem CID71300539
Molecular FormulaC16H34ClNO2
Molecular Weight307.91 g/mol
Exact Mass307.23
IUPAC Name2-chloroacetic acid;N,N-dimethyldodecan-1-amine
SMILESCCCCCCCCCCCCN(C)C.O=C(O)CCl
InChIInChI=1S/C14H31N.C2H3ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;3-1-2(4)5/h4-14H2,1-3H3;1H2,(H,4,5)
InChIKeyBSHYKFRMNOHAAR-UHFFFAOYSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
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

N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
CID 87839414
CID 87839414
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
chloroethane;N,N-dimethylhexadecan-1-amine
CID 87849002
azane;2-chloroacetic acid;heptadecane
CID 174502189
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
N,N-dimethylbutan-1-amine;propanoic acid
CID 173099075
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
N,N-dimethyldodecan-1-amine;hypobromous acid
CID 175692920

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;N,N-dimethyldodecan-1-amine?
The IUPAC name of 2-chloroacetic acid;N,N-dimethyldodecan-1-amine (CID 71300539) is 2-chloroacetic acid;N,N-dimethyldodecan-1-amine.
What is the SMILES notation for 2-chloroacetic acid;N,N-dimethyldodecan-1-amine?
The canonical SMILES for 2-chloroacetic acid;N,N-dimethyldodecan-1-amine is CCCCCCCCCCCCN(C)C.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;N,N-dimethyldodecan-1-amine?
The InChIKey is BSHYKFRMNOHAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C2H3ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;3-1-2(4)5/h4-14H2,1-3H3;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;N,N-dimethyldodecan-1-amine?
2-chloroacetic acid;N,N-dimethyldodecan-1-amine has a molecular weight of 307.91 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;N,N-dimethyldodecan-1-amine is sourced from PubChem (CID 71300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).