1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride

C16H25ClN2O2 — CID 119487146

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
SMILESCc1ccccc1OCCCC(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-5-2-3-6-15(13)20-10-4-7-16(19)18-9-8-14(11-17)12-18;/h2-3,5-6,14H,4,7-12,17H2,1H3;1H
InChIKeyJHLOFWNNGKJJDO-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.38
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride (PubChem CID 119487146) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
PubChem CID119487146
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
SMILESCc1ccccc1OCCCC(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-5-2-3-6-15(13)20-10-4-7-16(19)18-9-8-14(11-17)12-18;/h2-3,5-6,14H,4,7-12,17H2,1H3;1H
InChIKeyJHLOFWNNGKJJDO-UHFFFAOYSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.38
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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110411424

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride (CID 119487146) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride is Cc1ccccc1OCCCC(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride?
The InChIKey is JHLOFWNNGKJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13-5-2-3-6-15(13)20-10-4-7-16(19)18-9-8-14(11-17)12-18;/h2-3,5-6,14H,4,7-12,17H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119487146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).