(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine

C11H22ClN3 — CID 126609408

IUPAC(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine
SMILESC/C(=C(Cl)\C=C(/C)N)N(C)CCN(C)C
InChIInChI=1S/C11H22ClN3/c1-9(13)8-11(12)10(2)15(5)7-6-14(3)4/h8H,6-7,13H2,1-5H3/b9-8+,11-10-
InChIKeyFBJKTYULZLWFCH-OCBXPSTGSA-N
MW231.77 g/mol
LogP1.81
Rot. Bonds5

About (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine

(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine (PubChem CID 126609408) has the molecular formula C11H22ClN3 and a molecular weight of 231.77 g/mol. Its IUPAC name is (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine.

Molecular Properties

Compound Name(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine
PubChem CID126609408
Molecular FormulaC11H22ClN3
Molecular Weight231.77 g/mol
Exact Mass231.15
IUPAC Name(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine
SMILESC/C(=C(Cl)\C=C(/C)N)N(C)CCN(C)C
InChIInChI=1S/C11H22ClN3/c1-9(13)8-11(12)10(2)15(5)7-6-14(3)4/h8H,6-7,13H2,1-5H3/b9-8+,11-10-
InChIKeyFBJKTYULZLWFCH-OCBXPSTGSA-N
XLogP1.81
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099565
N'-hexa-2,4-dien-2-yl-N,N'-dimethylethane-1,2-diamine
CID 90908969
5-chloro-1-methyl-2H-pyridin-3-amine
CID 126761602
(2E,4E)-5-N-[2-(dimethylamino)ethyl]-5-N-methylhexa-2,4-diene-2,5-diamine
CID 132261636
(3E)-2-N,4-N-dimethyl-4-N-[2-(methylamino)ethyl]penta-1,3-diene-2,4-diamine
CID 134310081
(2Z,4E)-2-N,5-N-dimethyl-5-N-[2-(methylamino)ethyl]hexa-2,4-diene-2,5-diamine
CID 134406443
(3Z)-5-N-[2-(dimethylamino)ethyl]-5-N-methylhexa-1,3,5-triene-2,5-diamine
CID 139410011
1-[(2Z,4Z)-3-chlorohepta-2,4,6-trien-2-yl]piperazine
CID 141975411
N'-[(3E)-3,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099627
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142128705
N'-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 142129031
N'-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N'-methylethane-1,2-diamine
CID 142226968

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine?
The IUPAC name of (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine (CID 126609408) is (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine.
What is the SMILES notation for (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine?
The canonical SMILES for (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine is C/C(=C(Cl)\C=C(/C)N)N(C)CCN(C)C.
What is the InChIKey of (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine?
The InChIKey is FBJKTYULZLWFCH-OCBXPSTGSA-N. The full InChI is InChI=1S/C11H22ClN3/c1-9(13)8-11(12)10(2)15(5)7-6-14(3)4/h8H,6-7,13H2,1-5H3/b9-8+,11-10-.
What are the key properties of (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine?
(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine has a molecular weight of 231.77 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine is sourced from PubChem (CID 126609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).