1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride

C21H29ClN2O — CID 13012143

IUPAC1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride
SMILESCC(/N=C1/CCCN1C)c1ccc(CCc2ccccc2)cc1.Cl.O
InChIInChI=1S/C21H26N2.ClH.H2O/c1-17(22-21-9-6-16-23(21)2)20-14-12-19(13-15-20)11-10-18-7-4-3-5-8-18;;/h3-5,7-8,12-15,17H,6,9-11,16H2,1-2H3;1H;1H2/b22-21-;;
InChIKeyOTIQFDWQFPQFRC-RKFQPGFBSA-N
MW360.93 g/mol
LogP4.25
Rot. Bonds5

About 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride

1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride (PubChem CID 13012143) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride.

Molecular Properties

Compound Name1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride
PubChem CID13012143
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride
SMILESCC(/N=C1/CCCN1C)c1ccc(CCc2ccccc2)cc1.Cl.O
InChIInChI=1S/C21H26N2.ClH.H2O/c1-17(22-21-9-6-16-23(21)2)20-14-12-19(13-15-20)11-10-18-7-4-3-5-8-18;;/h3-5,7-8,12-15,17H,6,9-11,16H2,1-2H3;1H;1H2/b22-21-;;
InChIKeyOTIQFDWQFPQFRC-RKFQPGFBSA-N
XLogP4.25
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(1R)-1-phenylethyl]piperidin-4-imine
CID 102438908
1,3-dimethyl-N-[(1R)-1-phenylethyl]imidazolidin-2-imine
CID 101094846
1-[(1-methylpiperidin-2-ylidene)amino]ethanamine
CID 174062395
1,3-dimethyl-N-(4-phenylbutan-2-yl)imidazolidin-2-imine
CID 11149262
1-phenyl-4-[4-[1-[4-[2-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]piperazine
CID 70673095
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
N-[2-(1-benzylindol-3-yl)ethyl]-1-methylpyrrolidin-2-imine
CID 13089165
(2R)-2-[(2R)-4-phenylbutan-2-yl]cycloheptan-1-one
CID 134922324
1-methyl-N-[(1R,2R)-2-phenylcyclopentyl]pyrrolidin-2-imine;hydrochloride
CID 70609203
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
N-(1-methylazepan-2-ylidene)benzamide
CID 2345180
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride?
The IUPAC name of 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride (CID 13012143) is 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride.
What is the SMILES notation for 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride?
The canonical SMILES for 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride is CC(/N=C1/CCCN1C)c1ccc(CCc2ccccc2)cc1.Cl.O.
What is the InChIKey of 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride?
The InChIKey is OTIQFDWQFPQFRC-RKFQPGFBSA-N. The full InChI is InChI=1S/C21H26N2.ClH.H2O/c1-17(22-21-9-6-16-23(21)2)20-14-12-19(13-15-20)11-10-18-7-4-3-5-8-18;;/h3-5,7-8,12-15,17H,6,9-11,16H2,1-2H3;1H;1H2/b22-21-;;.
What are the key properties of 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride?
1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[4-(2-phenylethyl)phenyl]ethyl]pyrrolidin-2-imine;hydrate;hydrochloride is sourced from PubChem (CID 13012143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).