(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine

C11H18ClN — CID 123291843

IUPAC(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine
SMILESC=CC/C(C)=C/C(C)=N/CC(C)Cl
InChIInChI=1S/C11H18ClN/c1-5-6-9(2)7-11(4)13-8-10(3)12/h5,7,10H,1,6,8H2,2-4H3/b9-7+,13-11+
InChIKeyGNSIIGNOBZEKPR-PTSVWTKZSA-N
MW199.72 g/mol
LogP3.60
Rot. Bonds5

About (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine

(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine (PubChem CID 123291843) has the molecular formula C11H18ClN and a molecular weight of 199.72 g/mol. Its IUPAC name is (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine.

Molecular Properties

Compound Name(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine
PubChem CID123291843
Molecular FormulaC11H18ClN
Molecular Weight199.72 g/mol
Exact Mass199.11
IUPAC Name(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine
SMILESC=CC/C(C)=C/C(C)=N/CC(C)Cl
InChIInChI=1S/C11H18ClN/c1-5-6-9(2)7-11(4)13-8-10(3)12/h5,7,10H,1,6,8H2,2-4H3/b9-7+,13-11+
InChIKeyGNSIIGNOBZEKPR-PTSVWTKZSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-3-chloro-6-methyl-2,3-dihydropyridine
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N,5-dimethylhexa-2,5-dienimidoyl chloride
CID 90760612
N-(3-chloropent-3-enyl)pent-3-en-2-imine
CID 123811258
3-Chloro-6-propan-2-yl-2,3-dihydropyridine
CID 123833761
(Z)-5-chloro-N-methylhex-3-en-2-imine
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(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne
CID 134448970
(3Z)-3-[(E)-2-chlorohex-2-enylidene]-6-methyl-2H-pyridine
CID 137417289
(4E)-4-methyl-N-propylhexa-1,4-dien-3-imine
CID 138508552
(Z)-N-butan-2-yl-4-chloro-3-methylpent-2-en-1-imine
CID 142087730
(3E,5E,7E)-9-chloro-N-ethenyl-4,5,8-trimethylnona-3,5,7-trien-2-imine
CID 143455180
(Z)-2-chloro-N-methylhex-4-en-3-imine;ethane
CID 145092422

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine?
The IUPAC name of (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine (CID 123291843) is (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine.
What is the SMILES notation for (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine?
The canonical SMILES for (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine is C=CC/C(C)=C/C(C)=N/CC(C)Cl.
What is the InChIKey of (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine?
The InChIKey is GNSIIGNOBZEKPR-PTSVWTKZSA-N. The full InChI is InChI=1S/C11H18ClN/c1-5-6-9(2)7-11(4)13-8-10(3)12/h5,7,10H,1,6,8H2,2-4H3/b9-7+,13-11+.
What are the key properties of (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine?
(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine has a molecular weight of 199.72 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine is sourced from PubChem (CID 123291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).