3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid

C16H32ClNO2 — CID 87473961

IUPAC3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCC(Cl)CCN(C)C
InChIInChI=1S/C12H26ClN.C4H6O2/c1-4-5-6-7-8-9-12(13)10-11-14(2)3;1-3(2)4(5)6/h12H,4-11H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyRHRHOPNUZUAYAZ-UHFFFAOYSA-N
MW305.89 g/mol
LogP4.55
Rot. Bonds10

About 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid

3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid (PubChem CID 87473961) has the molecular formula C16H32ClNO2 and a molecular weight of 305.89 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid
PubChem CID87473961
Molecular FormulaC16H32ClNO2
Molecular Weight305.89 g/mol
Exact Mass305.21
IUPAC Name3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCC(Cl)CCN(C)C
InChIInChI=1S/C12H26ClN.C4H6O2/c1-4-5-6-7-8-9-12(13)10-11-14(2)3;1-3(2)4(5)6/h12H,4-11H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyRHRHOPNUZUAYAZ-UHFFFAOYSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.89
LogP ≤ 54.55
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;octacosane
CID 158715869
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
2-methylprop-2-enoic acid;octan-2-ol
CID 174649051
17-chlorotritriacontane
CID 87852962
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
13-chloro-15-(dimethylamino)pentadecan-2-ol;hydrochloride
CID 173023380
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate
CID 87989677
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid?
The IUPAC name of 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid (CID 87473961) is 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid?
The canonical SMILES for 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCCCCC(Cl)CCN(C)C.
What is the InChIKey of 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid?
The InChIKey is RHRHOPNUZUAYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClN.C4H6O2/c1-4-5-6-7-8-9-12(13)10-11-14(2)3;1-3(2)4(5)6/h12H,4-11H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid?
3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid has a molecular weight of 305.89 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyldecan-1-amine;2-methylprop-2-enoic acid is sourced from PubChem (CID 87473961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).