ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline

C16H31N3 — CID 170593153

IUPACethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCC.CC.Cc1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C12H19N3.2C2H6/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15;2*1-2/h3-4,9H,5-8,13H2,1-2H3;2*1-2H3
InChIKeyLSNUJUFXOQERIE-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.38
Rot. Bonds1

About ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline

ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 170593153) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Nameethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
PubChem CID170593153
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Nameethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCC.CC.Cc1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C12H19N3.2C2H6/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15;2*1-2/h3-4,9H,5-8,13H2,1-2H3;2*1-2H3
InChIKeyLSNUJUFXOQERIE-UHFFFAOYSA-N
XLogP3.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-morpholin-4-ylaniline
CID 10607787
4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
CID 61440602
3-methyl-4-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)aniline
CID 142373207
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
4-(8-azaspiro[4.5]decan-8-yl)-3-methylaniline
CID 63160515
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-methylaniline
CID 67171188
4-[4-(4-amino-2-ethoxyphenyl)piperazin-1-yl]-3-methylaniline
CID 118013476
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533841
4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
CID 142621533
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline (CID 170593153) is ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline is CC.CC.Cc1cc(N)ccc1N1CCN(C)CC1.
What is the InChIKey of ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is LSNUJUFXOQERIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.2C2H6/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15;2*1-2/h3-4,9H,5-8,13H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline?
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 265.44 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 170593153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).