[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride

C19H22ClNO3 — CID 175497028

IUPAC[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
SMILESC=CC(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C16H17NO.C3H4O2.ClH/c1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-2-3(4)5;/h3-11H,12H2,1-2H3;2H,1H2,(H,4,5);1H
InChIKeyNLCWMIPTIXNLNE-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.66
Rot. Bonds5

About [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride

[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride (PubChem CID 175497028) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
PubChem CID175497028
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
SMILESC=CC(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/C16H17NO.C3H4O2.ClH/c1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-2-3(4)5;/h3-11H,12H2,1-2H3;2H,1H2,(H,4,5);1H
InChIKeyNLCWMIPTIXNLNE-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride
CID 173014587
[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]-phenylmethanone
CID 67785165
N,N-dimethyl-1-phenylmethanamine;prop-2-enamide
CID 174647778
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
[4-[(dimethylamino)methyl]phenyl]-[4-(2-methylpropyl)phenyl]methanone
CID 58820967
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
(4-fluorophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone
CID 54007184

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride (CID 175497028) is [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride is C=CC(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride?
The InChIKey is NLCWMIPTIXNLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C3H4O2.ClH/c1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-2-3(4)5;/h3-11H,12H2,1-2H3;2H,1H2,(H,4,5);1H.
What are the key properties of [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride?
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 175497028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).