N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide

C13H18ClN3 — CID 107099700

IUPACN-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide
SMILESCc1c(Cl)cccc1/C(=N/C1CCCC1)NN
InChIInChI=1S/C13H18ClN3/c1-9-11(7-4-8-12(9)14)13(17-15)16-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyICVIRCDXTUGGLQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.80
Rot. Bonds2

About N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide

N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide (PubChem CID 107099700) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide
PubChem CID107099700
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC NameN-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide
SMILESCc1c(Cl)cccc1/C(=N/C1CCCC1)NN
InChIInChI=1S/C13H18ClN3/c1-9-11(7-4-8-12(9)14)13(17-15)16-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,15H2,1H3,(H,16,17)
InChIKeyICVIRCDXTUGGLQ-UHFFFAOYSA-N
XLogP2.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide?
The IUPAC name of N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide (CID 107099700) is N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide.
What is the SMILES notation for N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide?
The canonical SMILES for N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide is Cc1c(Cl)cccc1/C(=N/C1CCCC1)NN.
What is the InChIKey of N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide?
The InChIKey is ICVIRCDXTUGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-11(7-4-8-12(9)14)13(17-15)16-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,15H2,1H3,(H,16,17).
What are the key properties of N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide?
N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide has a molecular weight of 251.76 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-3-chloro-N'-cyclopentyl-2-methylbenzenecarboximidamide is sourced from PubChem (CID 107099700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).