3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride

C10H11Cl2N — CID 45156434

IUPAC3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride
SMILESC#CCNc1cccc(Cl)c1C.Cl
InChIInChI=1S/C10H10ClN.ClH/c1-3-7-12-10-6-4-5-9(11)8(10)2;/h1,4-6,12H,7H2,2H3;1H
InChIKeySHSUDQGKBHCTDK-UHFFFAOYSA-N
MW216.11 g/mol
LogP3.12
Rot. Bonds2

About 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride

3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride (PubChem CID 45156434) has the molecular formula C10H11Cl2N and a molecular weight of 216.11 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride
PubChem CID45156434
Molecular FormulaC10H11Cl2N
Molecular Weight216.11 g/mol
Exact Mass215.03
IUPAC Name3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride
SMILESC#CCNc1cccc(Cl)c1C.Cl
InChIInChI=1S/C10H10ClN.ClH/c1-3-7-12-10-6-4-5-9(11)8(10)2;/h1,4-6,12H,7H2,2H3;1H
InChIKeySHSUDQGKBHCTDK-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride?
The IUPAC name of 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride (CID 45156434) is 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride.
What is the SMILES notation for 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride?
The canonical SMILES for 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride is C#CCNc1cccc(Cl)c1C.Cl.
What is the InChIKey of 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride?
The InChIKey is SHSUDQGKBHCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN.ClH/c1-3-7-12-10-6-4-5-9(11)8(10)2;/h1,4-6,12H,7H2,2H3;1H.
What are the key properties of 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride?
3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride has a molecular weight of 216.11 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-prop-2-ynylaniline;hydrochloride is sourced from PubChem (CID 45156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).