(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine

C8H12ClN — CID 90048186

IUPAC(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine
SMILESC=C(/C=C\C(Cl)=C/N)CC
InChIInChI=1S/C8H12ClN/c1-3-7(2)4-5-8(9)6-10/h4-6H,2-3,10H2,1H3/b5-4-,8-6+
InChIKeyXRFGFOWTOGJKRR-GSGSLZOQSA-N
MW157.64 g/mol
LogP2.55
Rot. Bonds3

About (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine

(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine (PubChem CID 90048186) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine
PubChem CID90048186
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine
SMILESC=C(/C=C\C(Cl)=C/N)CC
InChIInChI=1S/C8H12ClN/c1-3-7(2)4-5-8(9)6-10/h4-6H,2-3,10H2,1H3/b5-4-,8-6+
InChIKeyXRFGFOWTOGJKRR-GSGSLZOQSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.55
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

(E)-3-methylidenepent-1-en-1-amine
CID 154554960
(2Z,4Z)-2-chloro-6-methylideneocta-2,4-dien-3-ol
CID 142113261
2-bromo-5-methylidenehepta-1,3-diene
CID 123950056
(Z)-5-methylidenehept-3-en-2-one
CID 123321874
prop-1-ene;(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-diene
CID 144612607
ethyl (E)-4-methylidenehex-2-enoate
CID 11126476
propane;(3Z,7Z)-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 142281411
(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene;propane
CID 144723415
5-methylidene-2-(trifluoromethyl)hepta-1,3-diene
CID 91256552
(3Z)-N,N-diethyl-5-methylidenehepta-1,3-dien-2-amine
CID 142937124
ethene;(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145059823
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine?
The IUPAC name of (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine (CID 90048186) is (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine is C=C(/C=C\C(Cl)=C/N)CC.
What is the InChIKey of (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine?
The InChIKey is XRFGFOWTOGJKRR-GSGSLZOQSA-N. The full InChI is InChI=1S/C8H12ClN/c1-3-7(2)4-5-8(9)6-10/h4-6H,2-3,10H2,1H3/b5-4-,8-6+.
What are the key properties of (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine?
(1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine has a molecular weight of 157.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-chloro-5-methylidenehepta-1,3-dien-1-amine is sourced from PubChem (CID 90048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).