(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine

C8H12ClN — CID 134173997

IUPAC(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
SMILESC=C/C(Cl)=C\C(C)=C(/C)N
InChIInChI=1S/C8H12ClN/c1-4-8(9)5-6(2)7(3)10/h4-5H,1,10H2,2-3H3/b7-6+,8-5+
InChIKeySETQRZOLEGAEJO-ZCOYIIAOSA-N
MW157.64 g/mol
LogP2.55
Rot. Bonds2

About (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine

(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine (PubChem CID 134173997) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
PubChem CID134173997
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
SMILESC=C/C(Cl)=C\C(C)=C(/C)N
InChIInChI=1S/C8H12ClN/c1-4-8(9)5-6(2)7(3)10/h4-5H,1,10H2,2-3H3/b7-6+,8-5+
InChIKeySETQRZOLEGAEJO-ZCOYIIAOSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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

3-methylpenta-2,4-dien-2-amine
CID 141358440
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(1E,3Z)-2-chloro-4-methylhexa-1,3,5-trien-1-amine
CID 89145510
(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3,4-dichloropenta-1,3-diene
CID 91053470
(3E)-4-chloro-2-iodohexa-1,3,5-triene
CID 167082168

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine (CID 134173997) is (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine is C=C/C(Cl)=C\C(C)=C(/C)N.
What is the InChIKey of (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine?
The InChIKey is SETQRZOLEGAEJO-ZCOYIIAOSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-8(9)5-6(2)7(3)10/h4-5H,1,10H2,2-3H3/b7-6+,8-5+.
What are the key properties of (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine?
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine has a molecular weight of 157.64 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 134173997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).