3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine

C11H20ClN — CID 123632512

IUPAC3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine
SMILES[H]/N=C(/C(=CC)C(C)Cl)C(C)C(C)C
InChIInChI=1S/C11H20ClN/c1-6-10(9(5)12)11(13)8(4)7(2)3/h6-9,13H,1-5H3/b10-6?,13-11+
InChIKeyDTXPHYFAYQRXIH-SVZZHZKYSA-N
MW201.74 g/mol
LogP3.87
Rot. Bonds4

About 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine

3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine (PubChem CID 123632512) has the molecular formula C11H20ClN and a molecular weight of 201.74 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine.

Molecular Properties

Compound Name3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine
PubChem CID123632512
Molecular FormulaC11H20ClN
Molecular Weight201.74 g/mol
Exact Mass201.13
IUPAC Name3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine
SMILES[H]/N=C(/C(=CC)C(C)Cl)C(C)C(C)C
InChIInChI=1S/C11H20ClN/c1-6-10(9(5)12)11(13)8(4)7(2)3/h6-9,13H,1-5H3/b10-6?,13-11+
InChIKeyDTXPHYFAYQRXIH-SVZZHZKYSA-N
XLogP3.87
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(Chloromethyl)-4a-methyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587093
8-Chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine
CID 91064912
5-Chloro-4-ethylcyclohex-2-en-1-imine
CID 91190445
1-[2-(1-Chloroethyl)-3-ethylcyclopropen-1-yl]propan-2-imine
CID 91553471
(6Z)-6-(4-chlorocyclohex-3-en-1-ylidene)-5-methylcyclohex-2-en-1-imine
CID 123508351
(5R,6R)-6-(2-chloroethyl)-5,6-dimethylcyclohex-2-en-1-imine
CID 134177812
6-(4-Chlorobut-1-en-2-yl)-3-methylcyclohexa-2,4-dien-1-imine
CID 166774869
(3E,9Z)-3,10-dichloro-4,5-dimethylundeca-3,9-dien-2-imine
CID 169666311
(Z,5R)-5-chloro-6-cyclohexylhept-3-en-2-imine
CID 169844293

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine?
The IUPAC name of 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine (CID 123632512) is 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine.
What is the SMILES notation for 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine?
The canonical SMILES for 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine is [H]/N=C(/C(=CC)C(C)Cl)C(C)C(C)C.
What is the InChIKey of 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine?
The InChIKey is DTXPHYFAYQRXIH-SVZZHZKYSA-N. The full InChI is InChI=1S/C11H20ClN/c1-6-10(9(5)12)11(13)8(4)7(2)3/h6-9,13H,1-5H3/b10-6?,13-11+.
What are the key properties of 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine?
3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine has a molecular weight of 201.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5,6-dimethylhept-2-en-4-imine is sourced from PubChem (CID 123632512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).