(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride

C12H17Cl2N — CID 87224114

IUPAC(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride
SMILESCc1ccc(C(C)/C(=C/Cl)CN)cc1.Cl
InChIInChI=1S/C12H16ClN.ClH/c1-9-3-5-11(6-4-9)10(2)12(7-13)8-14;/h3-7,10H,8,14H2,1-2H3;1H/b12-7+;
InChIKeyYOXVSDANYVIGCV-RRAJOLSVSA-N
MW246.18 g/mol
LogP3.60
Rot. Bonds3

About (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride

(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride (PubChem CID 87224114) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride
PubChem CID87224114
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride
SMILESCc1ccc(C(C)/C(=C/Cl)CN)cc1.Cl
InChIInChI=1S/C12H16ClN.ClH/c1-9-3-5-11(6-4-9)10(2)12(7-13)8-14;/h3-7,10H,8,14H2,1-2H3;1H/b12-7+;
InChIKeyYOXVSDANYVIGCV-RRAJOLSVSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride (CID 87224114) is (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride is Cc1ccc(C(C)/C(=C/Cl)CN)cc1.Cl.
What is the InChIKey of (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride?
The InChIKey is YOXVSDANYVIGCV-RRAJOLSVSA-N. The full InChI is InChI=1S/C12H16ClN.ClH/c1-9-3-5-11(6-4-9)10(2)12(7-13)8-14;/h3-7,10H,8,14H2,1-2H3;1H/b12-7+;.
What are the key properties of (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride?
(2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride has a molecular weight of 246.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(chloromethylidene)-3-(4-methylphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 87224114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).