N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide

C13H19ClN2O — CID 169369525

IUPACN'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
SMILESCOc1ccc(C(C)(C)C)cc1/N=C(/N)CCl
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)9-5-6-11(17-4)10(7-9)16-12(15)8-14/h5-7H,8H2,1-4H3,(H2,15,16)
InChIKeyZOLFMKWMAWJRRL-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.22
Rot. Bonds3

About N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide

N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide (PubChem CID 169369525) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
PubChem CID169369525
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
SMILESCOc1ccc(C(C)(C)C)cc1/N=C(/N)CCl
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)9-5-6-11(17-4)10(7-9)16-12(15)8-14/h5-7H,8H2,1-4H3,(H2,15,16)
InChIKeyZOLFMKWMAWJRRL-UHFFFAOYSA-N
XLogP3.22
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.22
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'}

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Related Compounds

2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
CID 169365601
N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
CID 169365728
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-chloro-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 169367879
2-chloro-N'-(2,5-dichloro-4-methoxyphenyl)ethanimidamide
CID 169369479
N'-(5-chloro-2-methoxyphenyl)propanimidamide
CID 63178327
2-chloro-N'-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethanimidamide
CID 169368516
N'-[4-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
CID 169368793

Frequently Asked Questions

What is the IUPAC name of N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide (CID 169369525) is N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide is COc1ccc(C(C)(C)C)cc1/N=C(/N)CCl.
What is the InChIKey of N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide?
The InChIKey is ZOLFMKWMAWJRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(2,3)9-5-6-11(17-4)10(7-9)16-12(15)8-14/h5-7H,8H2,1-4H3,(H2,15,16).
What are the key properties of N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide?
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide has a molecular weight of 254.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169369525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).