1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone

C14H21N3O — CID 43509104

IUPAC1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(N)c2C)CC1
InChIInChI=1S/C14H21N3O/c1-11-13(4-3-5-14(11)15)10-16-6-8-17(9-7-16)12(2)18/h3-5H,6-10,15H2,1-2H3
InChIKeyDSRPVJJOHSVQHP-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.24
Rot. Bonds2

About 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone

1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 43509104) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID43509104
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(N)c2C)CC1
InChIInChI=1S/C14H21N3O/c1-11-13(4-3-5-14(11)15)10-16-6-8-17(9-7-16)12(2)18/h3-5H,6-10,15H2,1-2H3
InChIKeyDSRPVJJOHSVQHP-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-amino-2-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 156722332
N-[[1-[(3-amino-2-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736075
2-methyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43509117
1-[4-(3-amino-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 16785939
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
3-(5-azaspiro[2.3]hexan-5-ylmethyl)-2-methylaniline
CID 103111509
2-[(4-acetylpiperazin-1-yl)methyl]benzohydrazide
CID 63569716
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]aniline
CID 63010141
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 43509104) is 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(N)c2C)CC1.
What is the InChIKey of 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DSRPVJJOHSVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-13(4-3-5-14(11)15)10-16-6-8-17(9-7-16)12(2)18/h3-5H,6-10,15H2,1-2H3.
What are the key properties of 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 43509104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).