(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine

C9H14ClN — CID 166886247

IUPAC(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine
SMILESC=C(C)CC(=C/C)/C=C(\N)Cl
InChIInChI=1S/C9H14ClN/c1-4-8(5-7(2)3)6-9(10)11/h4,6H,2,5,11H2,1,3H3/b8-4-,9-6-
InChIKeyTUXGYADLUWSYGT-WMGNBJRUSA-N
MW171.67 g/mol
LogP2.94
Rot. Bonds3

About (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine

(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine (PubChem CID 166886247) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine
PubChem CID166886247
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine
SMILESC=C(C)CC(=C/C)/C=C(\N)Cl
InChIInChI=1S/C9H14ClN/c1-4-8(5-7(2)3)6-9(10)11/h4,6H,2,5,11H2,1,3H3/b8-4-,9-6-
InChIKeyTUXGYADLUWSYGT-WMGNBJRUSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine?
The IUPAC name of (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine (CID 166886247) is (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine.
What is the SMILES notation for (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine?
The canonical SMILES for (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine is C=C(C)CC(=C/C)/C=C(\N)Cl.
What is the InChIKey of (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine?
The InChIKey is TUXGYADLUWSYGT-WMGNBJRUSA-N. The full InChI is InChI=1S/C9H14ClN/c1-4-8(5-7(2)3)6-9(10)11/h4,6H,2,5,11H2,1,3H3/b8-4-,9-6-.
What are the key properties of (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine?
(1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine has a molecular weight of 171.67 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-chloro-3-ethylidene-5-methylhexa-1,5-dien-1-amine is sourced from PubChem (CID 166886247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).