3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide

C13H21ClN4 — CID 63692984

IUPAC3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCN(C)C)c(Cl)c1
InChIInChI=1S/C13H21ClN4/c1-17(2)7-4-8-18(3)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H3,15,16)
InChIKeyAIXCNJXUYLEJLG-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.01
Rot. Bonds6

About 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide

3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide (PubChem CID 63692984) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
PubChem CID63692984
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCN(C)C)c(Cl)c1
InChIInChI=1S/C13H21ClN4/c1-17(2)7-4-8-18(3)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H3,15,16)
InChIKeyAIXCNJXUYLEJLG-UHFFFAOYSA-N
XLogP2.01
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide
CID 114243127
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzenecarboximidamide
CID 63087227
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
5-chloro-2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 55227730
4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63693855
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarboximidamide
CID 103189206
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63694371
4-[3-(4-carbamimidoyl-N-methylanilino)propyl-methylamino]benzenecarboximidamide
CID 122182388
3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
4-[[3-(dimethylamino)propyl-methylamino]methyl]benzenecarboximidamide
CID 63694374
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide (CID 63692984) is 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCCN(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide?
The InChIKey is AIXCNJXUYLEJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-17(2)7-4-8-18(3)12-6-5-10(13(15)16)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H3,15,16).
What are the key properties of 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide?
3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide has a molecular weight of 268.79 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 63692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).