2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide

C11H11ClN2O — CID 169368538

IUPAC2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide
SMILESC#CCOc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C11H11ClN2O/c1-2-6-15-10-5-3-4-9(7-10)14-11(13)8-12/h1,3-5,7H,6,8H2,(H2,13,14)
InChIKeyCMMMXIKHQMDPKJ-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.93
Rot. Bonds4

About 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide

2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide (PubChem CID 169368538) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide
PubChem CID169368538
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide
SMILESC#CCOc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C11H11ClN2O/c1-2-6-15-10-5-3-4-9(7-10)14-11(13)8-12/h1,3-5,7H,6,8H2,(H2,13,14)
InChIKeyCMMMXIKHQMDPKJ-UHFFFAOYSA-N
XLogP1.93
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[3-(2-methoxyethoxy)phenyl]ethanimidamide
CID 169366194
2-chloro-N'-[3-(3-trimethoxysilylpropoxy)phenyl]ethanimidamide
CID 169368917
2-chloro-N'-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethanimidamide
CID 169366543
2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
CID 168604167
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
2-chloro-N'-(3-propan-2-ylphenyl)ethanimidamide
CID 169369579
2-chloro-N'-[3-(2-methoxyphenyl)phenyl]ethanimidamide
CID 169366388
ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
CID 169368008
3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide
CID 146450953
2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide
CID 169367654
N-(2-hydroxyethyl)-3-prop-2-ynoxybenzamide
CID 154752881
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide (CID 169368538) is 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide is C#CCOc1cccc(/N=C(/N)CCl)c1.
What is the InChIKey of 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide?
The InChIKey is CMMMXIKHQMDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-2-6-15-10-5-3-4-9(7-10)14-11(13)8-12/h1,3-5,7H,6,8H2,(H2,13,14).
What are the key properties of 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide?
2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide has a molecular weight of 222.67 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(3-prop-2-ynoxyphenyl)ethanimidamide is sourced from PubChem (CID 169368538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).