N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine

C11H18ClN — CID 71411417

IUPACN-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine
SMILESC=CC(C)(C)C/C=N/CC=C(C)Cl
InChIInChI=1S/C11H18ClN/c1-5-11(3,4)7-9-13-8-6-10(2)12/h5-6,9H,1,7-8H2,2-4H3/b10-6?,13-9+
InChIKeyLTAUONBQJDBJBL-APTKCJSESA-N
MW199.72 g/mol
LogP3.80
Rot. Bonds5

About N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine

N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine (PubChem CID 71411417) has the molecular formula C11H18ClN and a molecular weight of 199.72 g/mol. Its IUPAC name is N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine.

Molecular Properties

Compound NameN-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine
PubChem CID71411417
Molecular FormulaC11H18ClN
Molecular Weight199.72 g/mol
Exact Mass199.11
IUPAC NameN-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine
SMILESC=CC(C)(C)C/C=N/CC=C(C)Cl
InChIInChI=1S/C11H18ClN/c1-5-11(3,4)7-9-13-8-6-10(2)12/h5-6,9H,1,7-8H2,2-4H3/b10-6?,13-9+
InChIKeyLTAUONBQJDBJBL-APTKCJSESA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,3-dimethylpent-4-en-1-imine
CID 13119720
3,3-dimethylpent-4-enal;1-ethenoxy-3-methylbut-2-ene
CID 159791134
(4E)-3,3,6-trimethylhepta-4,6-dienal
CID 131248754
(3Z)-3,6,6-trimethylhepta-1,3-diene
CID 143290356
3,3-dimethyl-4-(3-methylbut-2-enoxy)but-1-ene
CID 11715235
(2E)-3,5,5-trimethylhepta-2,6-dien-1-amine
CID 126733231
(E)-3-chloro-1-fluorobut-2-ene
CID 142277240
[(E)-3-chlorobut-2-enyl]-trimethylazanium
CID 54605638
(3S)-4,4-difluoro-3,7-dimethylocta-1,6-dien-3-ol
CID 101113458
9-chloro-3,3,7-trimethylnona-4,7-dienal
CID 71320784
(E)-3-chloro-1-[(E)-3-chlorobut-2-enoxy]but-2-ene
CID 12583671
3,3-dimethylpent-1-ene;ethane
CID 142059460

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine?
The IUPAC name of N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine (CID 71411417) is N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine.
What is the SMILES notation for N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine?
The canonical SMILES for N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine is C=CC(C)(C)C/C=N/CC=C(C)Cl.
What is the InChIKey of N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine?
The InChIKey is LTAUONBQJDBJBL-APTKCJSESA-N. The full InChI is InChI=1S/C11H18ClN/c1-5-11(3,4)7-9-13-8-6-10(2)12/h5-6,9H,1,7-8H2,2-4H3/b10-6?,13-9+.
What are the key properties of N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine?
N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine has a molecular weight of 199.72 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobut-2-enyl)-3,3-dimethylpent-4-en-1-imine is sourced from PubChem (CID 71411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).