1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid

C8H16ClNO2 — CID 159583536

IUPAC1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(Cl)N(C)C
InChIInChI=1S/C5H12ClN.C3H4O2/c1-4-5(6)7(2)3;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyMJHZTIIFUSFCLR-UHFFFAOYSA-N
MW193.67 g/mol
LogP1.78
Rot. Bonds3

About 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid

1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid (PubChem CID 159583536) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid.

Molecular Properties

Compound Name1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
PubChem CID159583536
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(Cl)N(C)C
InChIInChI=1S/C5H12ClN.C3H4O2/c1-4-5(6)7(2)3;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyMJHZTIIFUSFCLR-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 87439346
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CID 22495089
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
2-(dimethylamino)propyl prop-2-enoate;prop-2-enoic acid
CID 154945547
1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid
CID 161381128
dichloromethane;prop-2-enoic acid
CID 87132958
chloromethane;chromium;prop-2-enoic acid
CID 174311629
methanol;prop-2-enoic acid
CID 159043362
propan-1-ol;tetrakis(prop-2-enoic acid)
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CID 175962971

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid?
The IUPAC name of 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid (CID 159583536) is 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid.
What is the SMILES notation for 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid?
The canonical SMILES for 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid is C=CC(=O)O.CCC(Cl)N(C)C.
What is the InChIKey of 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid?
The InChIKey is MJHZTIIFUSFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.C3H4O2/c1-4-5(6)7(2)3;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid?
1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid has a molecular weight of 193.67 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid is sourced from PubChem (CID 159583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).