[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

C14H18F2N2O — CID 112701232

IUPAC[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(CN)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O/c1-9-5-11(13(16)6-12(9)15)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3
InChIKeyZIBROKUGBNEPRC-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.08
Rot. Bonds2

About [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (PubChem CID 112701232) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
PubChem CID112701232
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCCC(CN)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O/c1-9-5-11(13(16)6-12(9)15)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3
InChIKeyZIBROKUGBNEPRC-UHFFFAOYSA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044940
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
[3-(2-aminoethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044955
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[3-(aminomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone;hydrochloride
CID 119464798
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (CID 112701232) is [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is Cc1cc(C(=O)N2CCCC(CN)C2)c(F)cc1F.
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The InChIKey is ZIBROKUGBNEPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-9-5-11(13(16)6-12(9)15)14(19)18-4-2-3-10(7-17)8-18/h5-6,10H,2-4,7-8,17H2,1H3.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone has a molecular weight of 268.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is sourced from PubChem (CID 112701232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).