bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride

C37H43ClN2O4 — CID 173014587

IUPACbis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CC)C(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/2C16H17NO.C5H8O2.ClH/c2*1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-3-4(2)5(6)7;/h2*3-11H,12H2,1-2H3;2-3H2,1H3,(H,6,7);1H
InChIKeyAOHOUDORNJYHIV-UHFFFAOYSA-N
MW615.21 g/mol
LogP7.42
Rot. Bonds10

About bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride

bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride (PubChem CID 173014587) has the molecular formula C37H43ClN2O4 and a molecular weight of 615.21 g/mol. Its IUPAC name is bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride.

Molecular Properties

Compound Namebis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride
PubChem CID173014587
Molecular FormulaC37H43ClN2O4
Molecular Weight615.21 g/mol
Exact Mass614.29
IUPAC Namebis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CC)C(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl
InChIInChI=1S/2C16H17NO.C5H8O2.ClH/c2*1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-3-4(2)5(6)7;/h2*3-11H,12H2,1-2H3;2-3H2,1H3,(H,6,7);1H
InChIKeyAOHOUDORNJYHIV-UHFFFAOYSA-N
XLogP7.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.21
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
N,N-dimethyl-1-phenylmethanamine;2-methylidenepentanoic acid
CID 173041614
[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-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]-phenylmethanone
CID 67785165
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
2-methylidenebutanoic acid;phenol;hydrate
CID 158804771
2-methylidene-1-phenylbutan-1-one
CID 11788458
1-(dimethylamino)ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate;hydrochloride
CID 175001526

Frequently Asked Questions

What is the IUPAC name of bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride?
The IUPAC name of bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride (CID 173014587) is bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride.
What is the SMILES notation for bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride?
The canonical SMILES for bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride is C=C(CC)C(=O)O.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.CN(C)Cc1ccc(C(=O)c2ccccc2)cc1.Cl.
What is the InChIKey of bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride?
The InChIKey is AOHOUDORNJYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17NO.C5H8O2.ClH/c2*1-17(2)12-13-8-10-15(11-9-13)16(18)14-6-4-3-5-7-14;1-3-4(2)5(6)7;/h2*3-11H,12H2,1-2H3;2-3H2,1H3,(H,6,7);1H.
What are the key properties of bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride?
bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride has a molecular weight of 615.21 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[(dimethylamino)methyl]phenyl]-phenylmethanone);2-methylidenebutanoic acid;hydrochloride is sourced from PubChem (CID 173014587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).