4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol

C8H15Cl2NO2 — CID 106246561

IUPAC4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC(Cl)=CCl
InChIInChI=1S/C8H15Cl2NO2/c1-13-6-8(12)2-3-11-5-7(10)4-9/h4,8,11-12H,2-3,5-6H2,1H3
InChIKeyKBXUDMSVDALFAC-UHFFFAOYSA-N
MW228.12 g/mol
LogP1.29
Rot. Bonds7

About 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol

4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol (PubChem CID 106246561) has the molecular formula C8H15Cl2NO2 and a molecular weight of 228.12 g/mol. Its IUPAC name is 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
PubChem CID106246561
Molecular FormulaC8H15Cl2NO2
Molecular Weight228.12 g/mol
Exact Mass227.05
IUPAC Name4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC(Cl)=CCl
InChIInChI=1S/C8H15Cl2NO2/c1-13-6-8(12)2-3-11-5-7(10)4-9/h4,8,11-12H,2-3,5-6H2,1H3
InChIKeyKBXUDMSVDALFAC-UHFFFAOYSA-N
XLogP1.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-(3-methoxypropyl)prop-2-en-1-amine
CID 79167154
N-(3-hydroxy-4-methoxybutyl)formamide
CID 106243326
4-[(3-hydroxy-4-methoxybutyl)amino]-3-methylbut-2-enoic acid
CID 106248300
2-[[(3-hydroxy-4-methoxybutyl)amino]methyl]prop-2-enoic acid
CID 106248282
N-tert-butyl-2-[(3-hydroxy-4-methoxybutyl)amino]acetamide
CID 106246865
1-(azepan-1-yl)-2-[(3-hydroxy-4-methoxybutyl)amino]ethanone
CID 114163624
4-(heptylamino)-1-methoxybutan-2-ol
CID 106245003
4-[(3-hydroxy-4-methoxybutyl)amino]-2-methylbutan-2-ol
CID 106246562
N-(3-hydroxy-4-methoxybutyl)methanesulfonamide
CID 103875867
4-(cycloheptylmethylamino)-1-methoxybutan-2-ol
CID 103876173
2-[(3-hydroxy-4-methoxybutyl)amino]-N-(oxan-4-yl)acetamide
CID 106246683
N-(2,3-dichloroprop-2-enyl)-N',N'-dimethylethane-1,2-diamine
CID 79167152

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol (CID 106246561) is 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol is COCC(O)CCNCC(Cl)=CCl.
What is the InChIKey of 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol?
The InChIKey is KBXUDMSVDALFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NO2/c1-13-6-8(12)2-3-11-5-7(10)4-9/h4,8,11-12H,2-3,5-6H2,1H3.
What are the key properties of 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol?
4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol has a molecular weight of 228.12 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloroprop-2-enylamino)-1-methoxybutan-2-ol is sourced from PubChem (CID 106246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).