1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one

C14H18BrClN2O — CID 124699971

IUPAC1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
SMILESNC[C@@H]1CCCN1C(=O)CCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClN2O/c15-13-5-4-11(16)8-10(13)3-6-14(19)18-7-1-2-12(18)9-17/h4-5,8,12H,1-3,6-7,9,17H2/t12-/m0/s1
InChIKeyFNGHZUKWHLJIDW-LBPRGKRZSA-N
MW345.67 g/mol
LogP2.98
Rot. Bonds4

About 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one (PubChem CID 124699971) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
PubChem CID124699971
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
SMILESNC[C@@H]1CCCN1C(=O)CCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H18BrClN2O/c15-13-5-4-11(16)8-10(13)3-6-14(19)18-7-1-2-12(18)9-17/h4-5,8,12H,1-3,6-7,9,17H2/t12-/m0/s1
InChIKeyFNGHZUKWHLJIDW-LBPRGKRZSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one;hydrochloride
CID 119633834
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 119630916
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 125135434
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119469020
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119466190
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119634623

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one (CID 124699971) is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one is NC[C@@H]1CCCN1C(=O)CCc1cc(Cl)ccc1Br.
What is the InChIKey of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
The InChIKey is FNGHZUKWHLJIDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c15-13-5-4-11(16)8-10(13)3-6-14(19)18-7-1-2-12(18)9-17/h4-5,8,12H,1-3,6-7,9,17H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one?
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one has a molecular weight of 345.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one is sourced from PubChem (CID 124699971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).