1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one

C15H20Cl2N2O2 — CID 119486137

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
SMILESNCC1CCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O2/c16-12-3-1-4-13(15(12)17)21-8-2-5-14(20)19-7-6-11(9-18)10-19/h1,3-4,11H,2,5-10,18H2
InChIKeyQBESBPBMUOAKFB-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.96
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one (PubChem CID 119486137) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
PubChem CID119486137
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
SMILESNCC1CCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H20Cl2N2O2/c16-12-3-1-4-13(15(12)17)21-8-2-5-14(20)19-7-6-11(9-18)10-19/h1,3-4,11H,2,5-10,18H2
InChIKeyQBESBPBMUOAKFB-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.96
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-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
CID 119624379
(3R)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95293794
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 125146243
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606
1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one (CID 119486137) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one is NCC1CCN(C(=O)CCCOc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one?
The InChIKey is QBESBPBMUOAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c16-12-3-1-4-13(15(12)17)21-8-2-5-14(20)19-7-6-11(9-18)10-19/h1,3-4,11H,2,5-10,18H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one has a molecular weight of 331.24 g/mol, XLogP of 2.96, 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-(2,3-dichlorophenoxy)butan-1-one is sourced from PubChem (CID 119486137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).