2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide

C13H18ClN3 — CID 63955794

IUPAC2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CC2CC2)cc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-17(8-9-3-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16)
InChIKeyDAWRRQNYZIHMIE-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.86
Rot. Bonds5

About 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide

2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide (PubChem CID 63955794) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
PubChem CID63955794
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CC2CC2)cc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-17(8-9-3-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16)
InChIKeyDAWRRQNYZIHMIE-UHFFFAOYSA-N
XLogP2.86
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
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

2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387648
2-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236890
4-[bis(2-methylpropyl)amino]-2-chlorobenzenecarboximidamide
CID 55152073
4-chloro-2-[cyclopropylmethyl(propyl)amino]benzenecarboximidamide
CID 63092670
2-chloro-4-[methyl(propyl)amino]benzenecarboximidamide
CID 62947859
4-(2-aminoethyl)-3-chloro-N-(cyclopropylmethyl)-N-ethylaniline
CID 114064874
4-[cyclopropylmethyl(propyl)amino]benzenecarboximidamide
CID 61441154
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 62947689
2-chloro-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 62947687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide (CID 63955794) is 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)CC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide?
The InChIKey is DAWRRQNYZIHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-2-17(8-9-3-4-9)10-5-6-11(13(15)16)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H3,15,16).
What are the key properties of 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide?
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide has a molecular weight of 251.76 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 63955794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).