2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide

C12H18ClN3 — CID 62493913

IUPAC2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)C(C)CC
InChIInChI=1S/C12H18ClN3/c1-4-8(2)16(3)11-6-5-9(13)7-10(11)12(14)15/h5-8H,4H2,1-3H3,(H3,14,15)
InChIKeyJDXQUOCOCLRRDG-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.86
Rot. Bonds4

About 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide

2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide (PubChem CID 62493913) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
PubChem CID62493913
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)C(C)CC
InChIInChI=1S/C12H18ClN3/c1-4-8(2)16(3)11-6-5-9(13)7-10(11)12(14)15/h5-8H,4H2,1-3H3,(H3,14,15)
InChIKeyJDXQUOCOCLRRDG-UHFFFAOYSA-N
XLogP2.86
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.86
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'}

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Related Compounds

5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649
4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552195
2-[bis(2-methylpropyl)amino]-5-chlorobenzenecarboximidamide
CID 62494094
5-chloro-2-[methyl(propyl)amino]benzenecarboximidamide
CID 62493754
2-[butan-2-yl(2-methoxyethyl)amino]-4-chlorobenzenecarboximidamide
CID 55180801
5-chloro-2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 55227730
5-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 62494113
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832
2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978295
2-butan-2-yloxy-4-chlorobenzenecarboximidamide
CID 63094735
5-chloro-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 62494273
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949729

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide (CID 62493913) is 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1N(C)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide?
The InChIKey is JDXQUOCOCLRRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-4-8(2)16(3)11-6-5-9(13)7-10(11)12(14)15/h5-8H,4H2,1-3H3,(H3,14,15).
What are the key properties of 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide?
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide has a molecular weight of 239.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide is sourced from PubChem (CID 62493913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).