aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride

C12H18ClN — CID 142254688

IUPACaniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride
SMILESC=C/C(C)=C\C.Cl.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H10.ClH/c7-6-4-2-1-3-5-6;1-4-6(3)5-2;/h1-5H,7H2;4-5H,1H2,2-3H3;1H/b;6-5-;
InChIKeyPGLPRDVFIRNDPZ-XRPAZMCKSA-N
MW211.74 g/mol
LogP3.83
Rot. Bonds1

About aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride

aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride (PubChem CID 142254688) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride.

Molecular Properties

Compound Nameaniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride
PubChem CID142254688
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Nameaniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride
SMILESC=C/C(C)=C\C.Cl.Nc1ccccc1
InChIInChI=1S/C6H7N.C6H10.ClH/c7-6-4-2-1-3-5-6;1-4-6(3)5-2;/h1-5H,7H2;4-5H,1H2,2-3H3;1H/b;6-5-;
InChIKeyPGLPRDVFIRNDPZ-XRPAZMCKSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride?
The IUPAC name of aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride (CID 142254688) is aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride.
What is the SMILES notation for aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride?
The canonical SMILES for aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride is C=C/C(C)=C\C.Cl.Nc1ccccc1.
What is the InChIKey of aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride?
The InChIKey is PGLPRDVFIRNDPZ-XRPAZMCKSA-N. The full InChI is InChI=1S/C6H7N.C6H10.ClH/c7-6-4-2-1-3-5-6;1-4-6(3)5-2;/h1-5H,7H2;4-5H,1H2,2-3H3;1H/b;6-5-;.
What are the key properties of aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride?
aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride has a molecular weight of 211.74 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;(3Z)-3-methylpenta-1,3-diene;hydrochloride is sourced from PubChem (CID 142254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).