4-chloro-2-prop-2-ynoxyaniline;hydrochloride

C9H9Cl2NO — CID 72716252

IUPAC4-chloro-2-prop-2-ynoxyaniline;hydrochloride
SMILESC#CCOc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C9H8ClNO.ClH/c1-2-5-12-9-6-7(10)3-4-8(9)11;/h1,3-4,6H,5,11H2;1H
InChIKeyWGNDFBFBCBFSBS-UHFFFAOYSA-N
MW218.08 g/mol
LogP2.36
Rot. Bonds2

About 4-chloro-2-prop-2-ynoxyaniline;hydrochloride

4-chloro-2-prop-2-ynoxyaniline;hydrochloride (PubChem CID 72716252) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 4-chloro-2-prop-2-ynoxyaniline;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-prop-2-ynoxyaniline;hydrochloride
PubChem CID72716252
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name4-chloro-2-prop-2-ynoxyaniline;hydrochloride
SMILESC#CCOc1cc(Cl)ccc1N.Cl
InChIInChI=1S/C9H8ClNO.ClH/c1-2-5-12-9-6-7(10)3-4-8(9)11;/h1,3-4,6H,5,11H2;1H
InChIKeyWGNDFBFBCBFSBS-UHFFFAOYSA-N
XLogP2.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
CID 141437636
4-chloro-2-(2-ethoxyethoxy)aniline
CID 62306206
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 115469310
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
5-chloro-3-methoxy-2-prop-2-ynoxypyridine
CID 11356063
chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
CID 142897955
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
4-chloro-2-(difluoromethoxy)aniline
CID 19439738
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-ynoxyaniline;hydrochloride?
The IUPAC name of 4-chloro-2-prop-2-ynoxyaniline;hydrochloride (CID 72716252) is 4-chloro-2-prop-2-ynoxyaniline;hydrochloride.
What is the SMILES notation for 4-chloro-2-prop-2-ynoxyaniline;hydrochloride?
The canonical SMILES for 4-chloro-2-prop-2-ynoxyaniline;hydrochloride is C#CCOc1cc(Cl)ccc1N.Cl.
What is the InChIKey of 4-chloro-2-prop-2-ynoxyaniline;hydrochloride?
The InChIKey is WGNDFBFBCBFSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO.ClH/c1-2-5-12-9-6-7(10)3-4-8(9)11;/h1,3-4,6H,5,11H2;1H.
What are the key properties of 4-chloro-2-prop-2-ynoxyaniline;hydrochloride?
4-chloro-2-prop-2-ynoxyaniline;hydrochloride has a molecular weight of 218.08 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-ynoxyaniline;hydrochloride is sourced from PubChem (CID 72716252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).