2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride

C12H16ClNO — CID 175371081

IUPAC2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride
SMILESCc1cccc(C2CCCN2C=O)c1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13(12)9-14;/h2,4-5,8-9,12H,3,6-7H2,1H3;1H
InChIKeyZZBOXCWVBPTYKI-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.71
Rot. Bonds2

About 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride

2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride (PubChem CID 175371081) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride
PubChem CID175371081
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride
SMILESCc1cccc(C2CCCN2C=O)c1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13(12)9-14;/h2,4-5,8-9,12H,3,6-7H2,1H3;1H
InChIKeyZZBOXCWVBPTYKI-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyphenyl)pyrrolidine-1-carbaldehyde
CID 174863712
(2S)-1-methyl-2-(3-methylphenyl)pyrrolidine
CID 102036806
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 124501094
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
2-[6-(dimethylamino)-3-pyridinyl]pyrrolidine-1-carbaldehyde
CID 102539774
N-[3-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]propyl]acetamide
CID 97201640
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
6-[2-(3-methylphenyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053185
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride?
The IUPAC name of 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride (CID 175371081) is 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride is Cc1cccc(C2CCCN2C=O)c1.Cl.
What is the InChIKey of 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride?
The InChIKey is ZZBOXCWVBPTYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13(12)9-14;/h2,4-5,8-9,12H,3,6-7H2,1H3;1H.
What are the key properties of 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride?
2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)pyrrolidine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 175371081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).