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

C16H23ClN2O2 — CID 124611382

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCc1cc(OCCCC(=O)N2CC[C@@H](CN)C2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-9-14(4-5-15(12)17)21-8-2-3-16(20)19-7-6-13(10-18)11-19/h4-5,9,13H,2-3,6-8,10-11,18H2,1H3/t13-/m0/s1
InChIKeyGIERIVMQMHRHTR-ZDUSSCGKSA-N
MW310.82 g/mol
LogP2.61
Rot. Bonds6

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

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one (PubChem CID 124611382) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
PubChem CID124611382
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
SMILESCc1cc(OCCCC(=O)N2CC[C@@H](CN)C2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-12-9-14(4-5-15(12)17)21-8-2-3-16(20)19-7-6-13(10-18)11-19/h4-5,9,13H,2-3,6-8,10-11,18H2,1H3/t13-/m0/s1
InChIKeyGIERIVMQMHRHTR-ZDUSSCGKSA-N
XLogP2.61
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 ≤ 52.61
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

4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 39418866
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
CID 134055781
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119483773
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119485054

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one (CID 124611382) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one is Cc1cc(OCCCC(=O)N2CC[C@@H](CN)C2)ccc1Cl.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
The InChIKey is GIERIVMQMHRHTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-9-14(4-5-15(12)17)21-8-2-3-16(20)19-7-6-13(10-18)11-19/h4-5,9,13H,2-3,6-8,10-11,18H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one has a molecular weight of 310.82 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one is sourced from PubChem (CID 124611382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).