3-butoxy-2-chloropropanamide

C7H14ClNO2 — CID 20565963

IUPAC3-butoxy-2-chloropropanamide
SMILESCCCCOCC(Cl)C(N)=O
InChIInChI=1S/C7H14ClNO2/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyIPLWDJBFCOHBKP-UHFFFAOYSA-N
MW179.65 g/mol
LogP0.90
Rot. Bonds6

About 3-butoxy-2-chloropropanamide

3-butoxy-2-chloropropanamide (PubChem CID 20565963) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is 3-butoxy-2-chloropropanamide.

Molecular Properties

Compound Name3-butoxy-2-chloropropanamide
PubChem CID20565963
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name3-butoxy-2-chloropropanamide
SMILESCCCCOCC(Cl)C(N)=O
InChIInChI=1S/C7H14ClNO2/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5H2,1H3,(H2,9,10)
InChIKeyIPLWDJBFCOHBKP-UHFFFAOYSA-N
XLogP0.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1-chloroethanamine
CID 174226155
1-butoxybutan-2-yl carbamate
CID 153396389
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
2,3-dihydroxy-4-octadecoxybutanamide
CID 172847060
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
1,3-dibutoxypropan-2-ylhydrazine
CID 89380830
(2S)-N-(3-butoxypropyl)-2-chloropropanamide
CID 92660561
N-(2-butoxyethyl)-2-chloropropanamide
CID 61177206
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
1-butoxybutane;propan-2-one
CID 18424800
(2S)-1-butoxypropan-2-ol
CID 54289557
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-chloropropanamide?
The IUPAC name of 3-butoxy-2-chloropropanamide (CID 20565963) is 3-butoxy-2-chloropropanamide.
What is the SMILES notation for 3-butoxy-2-chloropropanamide?
The canonical SMILES for 3-butoxy-2-chloropropanamide is CCCCOCC(Cl)C(N)=O.
What is the InChIKey of 3-butoxy-2-chloropropanamide?
The InChIKey is IPLWDJBFCOHBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5H2,1H3,(H2,9,10).
What are the key properties of 3-butoxy-2-chloropropanamide?
3-butoxy-2-chloropropanamide has a molecular weight of 179.65 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-chloropropanamide is sourced from PubChem (CID 20565963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).