[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride

C14H26ClN5O — CID 119648925

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cn(CCC(C)C)nn1.Cl
InChIInChI=1S/C14H25N5O.ClH/c1-11(2)6-8-18-10-13(16-17-18)14(20)19-7-4-5-12(19)9-15-3;/h10-12,15H,4-9H2,1-3H3;1H
InChIKeyPBRBYJPFLKXVDY-UHFFFAOYSA-N
MW315.85 g/mol
LogP1.57
Rot. Bonds6

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119648925) has the molecular formula C14H26ClN5O and a molecular weight of 315.85 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119648925
Molecular FormulaC14H26ClN5O
Molecular Weight315.85 g/mol
Exact Mass315.18
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cn(CCC(C)C)nn1.Cl
InChIInChI=1S/C14H25N5O.ClH/c1-11(2)6-8-18-10-13(16-17-18)14(20)19-7-4-5-12(19)9-15-3;/h10-12,15H,4-9H2,1-3H3;1H
InChIKeyPBRBYJPFLKXVDY-UHFFFAOYSA-N
XLogP1.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 124860569
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride
CID 119434773
[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 97080819
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124687127
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103121048
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
2-[4-(2-ethylpyrrolidine-1-carbonyl)triazol-1-yl]acetic acid
CID 66287918
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119649080
(4-ethylthiadiazol-5-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569786
(4-ethylthiadiazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649161

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride (CID 119648925) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1cn(CCC(C)C)nn1.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is PBRBYJPFLKXVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O.ClH/c1-11(2)6-8-18-10-13(16-17-18)14(20)19-7-4-5-12(19)9-15-3;/h10-12,15H,4-9H2,1-3H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 315.85 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119648925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).