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

C16H23ClN2O2 — CID 119631922

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCc1cc(OCCCC(=O)N2CCCC2CN)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-10-14(6-7-15(12)17)21-9-3-5-16(20)19-8-2-4-13(19)11-18/h6-7,10,13H,2-5,8-9,11,18H2,1H3
InChIKeyJCWKJXREPINHCM-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.76
Rot. Bonds6

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

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one (PubChem CID 119631922) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
PubChem CID119631922
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCc1cc(OCCCC(=O)N2CCCC2CN)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-10-14(6-7-15(12)17)21-9-3-5-16(20)19-8-2-4-13(19)11-18/h6-7,10,13H,2-5,8-9,11,18H2,1H3
InChIKeyJCWKJXREPINHCM-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.76
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-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119632574
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119632573
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
[(2R)-2-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 124576129
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one (CID 119631922) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one is Cc1cc(OCCCC(=O)N2CCCC2CN)ccc1Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The InChIKey is JCWKJXREPINHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-10-14(6-7-15(12)17)21-9-3-5-16(20)19-8-2-4-13(19)11-18/h6-7,10,13H,2-5,8-9,11,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one has a molecular weight of 310.82 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one is sourced from PubChem (CID 119631922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).