1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride

C24H34ClNO2 — CID 19742131

IUPAC1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride
SMILESCN(C)Cc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.Cl
InChIInChI=1S/C24H33NO2.ClH/c1-25(2)19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)9-7-5-3-4-6-8-18-26;/h10-17,26H,3-9,18-19H2,1-2H3;1H
InChIKeyROPMPPFSNKELCD-UHFFFAOYSA-N
MW403.99 g/mol
LogP5.74
Rot. Bonds12

About 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride

1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride (PubChem CID 19742131) has the molecular formula C24H34ClNO2 and a molecular weight of 403.99 g/mol. Its IUPAC name is 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride
PubChem CID19742131
Molecular FormulaC24H34ClNO2
Molecular Weight403.99 g/mol
Exact Mass403.23
IUPAC Name1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride
SMILESCN(C)Cc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.Cl
InChIInChI=1S/C24H33NO2.ClH/c1-25(2)19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)9-7-5-3-4-6-8-18-26;/h10-17,26H,3-9,18-19H2,1-2H3;1H
InChIKeyROPMPPFSNKELCD-UHFFFAOYSA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.99
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanaminium, 4-benzoyl-N,N,N-trimethyl-, chloride (1:1)
CID 174155
1-(3-{[4-(Hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)ethanone
CID 16191336
2-(1-Benzylpiperidin-4-yl)-1-[4-(hydroxymethyl)phenyl]ethanone;hydrate
CID 44358059
(4-Benzoylphenyl)methyl-trihexylazanium bromide
CID 118735671
N-[(4-Benzoylphenyl)methyl]-N,N-dibutylbutan-1-aminium bromide
CID 53431841
Ammonium, (4-biphenylcarbonylmethyl)dimethyl(2-hydroxyethyl)-, bromide
CID 54008
2-[(Dimethylamino)methyl]-3-hydroxy-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 16655691
3-[Benzyl(2-hydroxyethyl)amino]-1-phenylpropan-1-one
CID 46232284
(p-Benzoylbenzyl)trimethylammonium bromide
CID 3018789
2-Hydroxy-1,3-bis(4-methylphenyl)-3-piperidino-1-propanone
CID 3731289
1-(3-{[4-Benzyl-4-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)ethanone
CID 16191416
1-(4-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenyl)ethanone
CID 50975505

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride?
The IUPAC name of 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride (CID 19742131) is 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride is CN(C)Cc1ccc(-c2ccc(C(=O)CCCCCCCCO)cc2)cc1.Cl.
What is the InChIKey of 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride?
The InChIKey is ROPMPPFSNKELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2.ClH/c1-25(2)19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27)9-7-5-3-4-6-8-18-26;/h10-17,26H,3-9,18-19H2,1-2H3;1H.
What are the key properties of 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride?
1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride has a molecular weight of 403.99 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-9-hydroxynonan-1-one;hydrochloride is sourced from PubChem (CID 19742131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).