2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide

C13H20ClN3 — CID 62947689

IUPAC2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCC)C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN3/c1-4-7-17(9(2)3)10-5-6-11(13(15)16)12(14)8-10/h5-6,8-9H,4,7H2,1-3H3,(H3,15,16)
InChIKeyDNJDGYPEBTZPDX-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.25
Rot. Bonds5

About 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide

2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide (PubChem CID 62947689) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
PubChem CID62947689
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCC)C(C)C)cc1Cl
InChIInChI=1S/C13H20ClN3/c1-4-7-17(9(2)3)10-5-6-11(13(15)16)12(14)8-10/h5-6,8-9H,4,7H2,1-3H3,(H3,15,16)
InChIKeyDNJDGYPEBTZPDX-UHFFFAOYSA-N
XLogP3.25
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.25
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

2-chloro-4-[2-methoxyethyl(propan-2-yl)amino]benzenecarboximidamide
CID 82950924
2-chloro-4-[methyl(propyl)amino]benzenecarboximidamide
CID 62947859
2-chloro-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 62947687
4-[bis(2-methylpropyl)amino]-2-chlorobenzenecarboximidamide
CID 55152073
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387648
2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
CID 79387914
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
CID 63955794
2-chloro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarboximidamide
CID 63207722
2-chloro-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480241
2-chloro-4-(4-methylpentan-2-yloxy)benzenecarboximidamide
CID 62949045

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide (CID 62947689) is 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCC)C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide?
The InChIKey is DNJDGYPEBTZPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-4-7-17(9(2)3)10-5-6-11(13(15)16)12(14)8-10/h5-6,8-9H,4,7H2,1-3H3,(H3,15,16).
What are the key properties of 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide?
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide has a molecular weight of 253.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide is sourced from PubChem (CID 62947689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).