(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine

C9H14ClN — CID 166968437

IUPAC(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
SMILESC=C/C=C(Cl)\C(=C/C)CCN
InChIInChI=1S/C9H14ClN/c1-3-5-9(10)8(4-2)6-7-11/h3-5H,1,6-7,11H2,2H3/b8-4-,9-5+
InChIKeyYJOHQSMUVSSUKC-MVTUOISNSA-N
MW171.67 g/mol
LogP2.59
Rot. Bonds4

About (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine

(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine (PubChem CID 166968437) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
PubChem CID166968437
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
SMILESC=C/C=C(Cl)\C(=C/C)CCN
InChIInChI=1S/C9H14ClN/c1-3-5-9(10)8(4-2)6-7-11/h3-5H,1,6-7,11H2,2H3/b8-4-,9-5+
InChIKeyYJOHQSMUVSSUKC-MVTUOISNSA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3E)-2-ethylidenehexa-3,5-diene-1,3-diamine
CID 143142825
(2E,4Z)-4-(2-aminoethyl)hepta-2,4,6-trien-2-ol
CID 145285923
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
(2E,4Z)-4-(2-aminoethyl)hepta-2,4,6-trien-2-ol;ethane
CID 145285922
(6Z)-1-amino-6-[(Z)-prop-1-enyl]nona-6,8-dien-3-one
CID 163240839
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
(3Z,5Z)-3-methylocta-3,5,7-trien-1-amine
CID 89153979
(3E,5Z)-4-ethoxy-5-ethylideneocta-1,3-diene
CID 143486696
(3Z,5Z)-3-ethenylhepta-3,5-dien-1-amine
CID 88579233
ethane;(3Z,5Z)-5-ethyl-4-propylhepta-1,3,5-triene
CID 143333904
(3Z)-3-ethylhexa-1,3,5-trien-2-amine
CID 143431961
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine?
The IUPAC name of (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine (CID 166968437) is (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine.
What is the SMILES notation for (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine?
The canonical SMILES for (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine is C=C/C=C(Cl)\C(=C/C)CCN.
What is the InChIKey of (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine?
The InChIKey is YJOHQSMUVSSUKC-MVTUOISNSA-N. The full InChI is InChI=1S/C9H14ClN/c1-3-5-9(10)8(4-2)6-7-11/h3-5H,1,6-7,11H2,2H3/b8-4-,9-5+.
What are the key properties of (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine?
(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine has a molecular weight of 171.67 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine is sourced from PubChem (CID 166968437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).