4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide

C13H21N3 — CID 60929832

IUPAC4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)CC)c(C)c1
InChIInChI=1S/C13H21N3/c1-5-10(3)16(4)12-7-6-11(13(14)15)8-9(12)2/h6-8,10H,5H2,1-4H3,(H3,14,15)
InChIKeyILLNCRCSBSVKDW-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.51
Rot. Bonds4

About 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide

4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide (PubChem CID 60929832) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
PubChem CID60929832
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)CC)c(C)c1
InChIInChI=1S/C13H21N3/c1-5-10(3)16(4)12-7-6-11(13(14)15)8-9(12)2/h6-8,10H,5H2,1-4H3,(H3,14,15)
InChIKeyILLNCRCSBSVKDW-UHFFFAOYSA-N
XLogP2.51
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide 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

4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
3-methyl-4-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 61428935
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
CID 62493913
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
4-[butyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 54933264
3,4-dimethylbenzenecarboximidamide;ethanamine
CID 142030148
4-[butyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 61446127
3-(diethylamino)-4-methylbenzenecarboximidamide
CID 173214309
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 54995198
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-methyl-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 54933735

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide (CID 60929832) is 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C(C)CC)c(C)c1.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The InChIKey is ILLNCRCSBSVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-10(3)16(4)12-7-6-11(13(14)15)8-9(12)2/h6-8,10H,5H2,1-4H3,(H3,14,15).
What are the key properties of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide has a molecular weight of 219.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 60929832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).