[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone

C14H19BrN2O — CID 95357666

IUPAC[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccccc2Br)[C@@H]1CN
InChIInChI=1S/C14H19BrN2O/c1-10-5-4-8-17(13(10)9-16)14(18)11-6-2-3-7-12(11)15/h2-3,6-7,10,13H,4-5,8-9,16H2,1H3/t10-,13-/m1/s1
InChIKeyPPDGWHQKEQHGFJ-ZWNOBZJWSA-N
MW311.22 g/mol
LogP2.65
Rot. Bonds2

About [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone

[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone (PubChem CID 95357666) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
PubChem CID95357666
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2ccccc2Br)[C@@H]1CN
InChIInChI=1S/C14H19BrN2O/c1-10-5-4-8-17(13(10)9-16)14(18)11-6-2-3-7-12(11)15/h2-3,6-7,10,13H,4-5,8-9,16H2,1H3/t10-,13-/m1/s1
InChIKeyPPDGWHQKEQHGFJ-ZWNOBZJWSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-chloro-3-fluorophenyl)methanone
CID 124603271
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-benzofuran-3-yl)methanone;hydrochloride
CID 119597356
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methylquinolin-8-yl)methanone
CID 124690231
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 95357640
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 95357635
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1H-indazol-7-yl)methanone
CID 124690233
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443535
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64950110

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone?
The IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone (CID 95357666) is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone is C[C@@H]1CCCN(C(=O)c2ccccc2Br)[C@@H]1CN.
What is the InChIKey of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone?
The InChIKey is PPDGWHQKEQHGFJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-5-4-8-17(13(10)9-16)14(18)11-6-2-3-7-12(11)15/h2-3,6-7,10,13H,4-5,8-9,16H2,1H3/t10-,13-/m1/s1.
What are the key properties of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone?
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 95357666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).