N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane

C12H24ClNO — CID 144753474

IUPACN-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane
SMILESC=C(Cl)C(=C)OCCN(C)CCC.CC
InChIInChI=1S/C10H18ClNO.C2H6/c1-5-6-12(4)7-8-13-10(3)9(2)11;1-2/h2-3,5-8H2,1,4H3;1-2H3
InChIKeyBYJNGEWSGRMIRK-UHFFFAOYSA-N
MW233.78 g/mol
LogP3.64
Rot. Bonds7

About N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane

N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane (PubChem CID 144753474) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane.

Molecular Properties

Compound NameN-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane
PubChem CID144753474
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC NameN-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane
SMILESC=C(Cl)C(=C)OCCN(C)CCC.CC
InChIInChI=1S/C10H18ClNO.C2H6/c1-5-6-12(4)7-8-13-10(3)9(2)11;1-2/h2-3,5-8H2,1,4H3;1-2H3
InChIKeyBYJNGEWSGRMIRK-UHFFFAOYSA-N
XLogP3.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646
2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
ethene;N-(2-methoxyethyl)-N-methylpropan-1-amine
CID 143338989
1-[2-[methyl(propyl)amino]ethoxy]propan-2-one
CID 20706497
N,N'-dimethyl-N'-[2-[methyl(propyl)amino]ethyl]-N-propylethane-1,2-diamine
CID 162082787
ethane;N'-methyl-N'-propylethane-1,2-diamine
CID 164863386
ethane;N-[2-[2-(ethylamino)ethoxy]ethyl]-N-methylpropan-1-amine
CID 155751833
1-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]propan-2-one
CID 134579713
3-(2-aminoethoxy)-N-methyl-N-propylpropan-1-amine
CID 171838408
N,4-dimethyl-3-methylidene-N-propyl-4-silylpentan-1-amine
CID 173072423
N'-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103069294
2-[2-acetyloxyethyl(methyl)amino]ethyl 2-methylprop-2-enoate
CID 88902342

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane?
The IUPAC name of N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane (CID 144753474) is N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane.
What is the SMILES notation for N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane?
The canonical SMILES for N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane is C=C(Cl)C(=C)OCCN(C)CCC.CC.
What is the InChIKey of N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane?
The InChIKey is BYJNGEWSGRMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO.C2H6/c1-5-6-12(4)7-8-13-10(3)9(2)11;1-2/h2-3,5-8H2,1,4H3;1-2H3.
What are the key properties of N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane?
N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane has a molecular weight of 233.78 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorobuta-1,3-dien-2-yloxy)ethyl]-N-methylpropan-1-amine;ethane is sourced from PubChem (CID 144753474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).