1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid

C12H16ClNO2 — CID 161381128

IUPAC1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid
SMILESC=CC(=O)O.CN(C)C(Cl)c1ccccc1
InChIInChI=1S/C9H12ClN.C3H4O2/c1-11(2)9(10)8-6-4-3-5-7-8;1-2-3(4)5/h3-7,9H,1-2H3;2H,1H2,(H,4,5)
InChIKeyVRSUXVLKQBWSHY-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.74
Rot. Bonds3

About 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid

1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid (PubChem CID 161381128) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid.

Molecular Properties

Compound Name1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid
PubChem CID161381128
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid
SMILESC=CC(=O)O.CN(C)C(Cl)c1ccccc1
InChIInChI=1S/C9H12ClN.C3H4O2/c1-11(2)9(10)8-6-4-3-5-7-8;1-2-3(4)5/h3-7,9H,1-2H3;2H,1H2,(H,4,5)
InChIKeyVRSUXVLKQBWSHY-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid?
The IUPAC name of 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid (CID 161381128) is 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid.
What is the SMILES notation for 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid?
The canonical SMILES for 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid is C=CC(=O)O.CN(C)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid?
The InChIKey is VRSUXVLKQBWSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN.C3H4O2/c1-11(2)9(10)8-6-4-3-5-7-8;1-2-3(4)5/h3-7,9H,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid?
1-chloro-N,N-dimethyl-1-phenylmethanamine;prop-2-enoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.74, 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-dimethyl-1-phenylmethanamine;prop-2-enoic acid is sourced from PubChem (CID 161381128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).