(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane

C13H22ClN — CID 176946287

IUPAC(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane
SMILESC=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C.CC
InChIInChI=1S/C11H16ClN.C2H6/c1-7-9(4)11(10(5)12)13(6)8(2)3;1-2/h7H,1-2,5H2,3-4,6H3;1-2H3/b11-9+;
InChIKeyOCYJONNDCCRMNT-LBEJWNQZSA-N
MW227.78 g/mol
LogP4.69
Rot. Bonds4

About (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane

(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane (PubChem CID 176946287) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane.

Molecular Properties

Compound Name(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane
PubChem CID176946287
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane
SMILESC=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C.CC
InChIInChI=1S/C11H16ClN.C2H6/c1-7-9(4)11(10(5)12)13(6)8(2)3;1-2/h7H,1-2,5H2,3-4,6H3;1-2H3/b11-9+;
InChIKeyOCYJONNDCCRMNT-LBEJWNQZSA-N
XLogP4.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine
CID 176946288
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(3E,5Z)-3-methyl-4-(3-methylbuta-1,3-dien-2-yl)hepta-1,3,5-triene
CID 143168001
3,4-dimethylpenta-1,3-diene
CID 6713443
ethane;3-ethenyl-4-methylhexa-1,3,5-triene
CID 162531355
(1E)-N,N-dimethylprop-2-enehydrazonoyl chloride
CID 166849863
methanamine;(1E)-1-N',1-N',2-trimethylbuta-1,3-diene-1,1-diamine
CID 143791627
(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
N-[(Z)-but-3-en-2-ylideneamino]-N-methylethenamine;ethane
CID 177175992
N-(but-3-en-2-ylideneamino)-N-methylmethanamine
CID 535821

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane?
The IUPAC name of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane (CID 176946287) is (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane.
What is the SMILES notation for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane?
The canonical SMILES for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane is C=C/C(C)=C(\C(=C)Cl)N(C)C(=C)C.CC.
What is the InChIKey of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane?
The InChIKey is OCYJONNDCCRMNT-LBEJWNQZSA-N. The full InChI is InChI=1S/C11H16ClN.C2H6/c1-7-9(4)11(10(5)12)13(6)8(2)3;1-2/h7H,1-2,5H2,3-4,6H3;1-2H3/b11-9+;.
What are the key properties of (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane?
(3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane has a molecular weight of 227.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3,5-trien-3-amine;ethane is sourced from PubChem (CID 176946287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).