[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

C16H22ClN5O — CID 119469855

IUPAC[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C16H21N5O.ClH/c1-12-8-13(21-11-18-10-19-21)5-6-15(12)16(22)20-7-3-2-4-14(20)9-17;/h5-6,8,10-11,14H,2-4,7,9,17H2,1H3;1H
InChIKeyYFFJVXUJUWSEGN-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.95
Rot. Bonds3

About [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 119469855) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID119469855
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C16H21N5O.ClH/c1-12-8-13(21-11-18-10-19-21)5-6-15(12)16(22)20-7-3-2-4-14(20)9-17;/h5-6,8,10-11,14H,2-4,7,9,17H2,1H3;1H
InChIKeyYFFJVXUJUWSEGN-UHFFFAOYSA-N
XLogP1.95
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119467085
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]methanone;hydrochloride
CID 119633721
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
(2-aminopiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 142638814
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (CID 119469855) is [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is Cc1cc(-n2cncn2)ccc1C(=O)N1CCCCC1CN.Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is YFFJVXUJUWSEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c1-12-8-13(21-11-18-10-19-21)5-6-15(12)16(22)20-7-3-2-4-14(20)9-17;/h5-6,8,10-11,14H,2-4,7,9,17H2,1H3;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119469855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).