N-[2-(2-chlorophenoxy)butyl]prop-2-enamide

C13H16ClNO2 — CID 146089833

IUPACN-[2-(2-chlorophenoxy)butyl]prop-2-enamide
SMILESC=CC(=O)NCC(CC)Oc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-10(9-15-13(16)4-2)17-12-8-6-5-7-11(12)14/h4-8,10H,2-3,9H2,1H3,(H,15,16)
InChIKeyVIUHPHOTIZGYRC-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(2-chlorophenoxy)butyl]prop-2-enamide

N-[2-(2-chlorophenoxy)butyl]prop-2-enamide (PubChem CID 146089833) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)butyl]prop-2-enamide
PubChem CID146089833
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[2-(2-chlorophenoxy)butyl]prop-2-enamide
SMILESC=CC(=O)NCC(CC)Oc1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-3-10(9-15-13(16)4-2)17-12-8-6-5-7-11(12)14/h4-8,10H,2-3,9H2,1H3,(H,15,16)
InChIKeyVIUHPHOTIZGYRC-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2-chlorophenoxy)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836600
3-amino-N-[2-(2-chlorophenoxy)butyl]propanamide
CID 119340532
N-[2-(2-chlorophenoxy)butyl]-2-(methylamino)acetamide
CID 119813227
2-amino-N-[2-(2-chlorophenoxy)butyl]-3-methylpentanamide
CID 119813247
4-amino-N-[2-(2-chlorophenoxy)butyl]-3-methoxybutanamide;hydrochloride
CID 120593905
3-(2-chlorophenoxy)pentanoic acid
CID 114990652
2-amino-N-[2-(2-chlorophenoxy)butyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957708
N-[2-(2-chlorophenoxy)butyl]piperidine-2-carboxamide
CID 119340528
N-[(2S)-2-(2-chlorophenoxy)butyl]-5-(hydroxymethyl)-3-methylfuran-2-carboxamide
CID 124877623
2-[[[2-(2-chlorophenoxy)butylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111968981
(2S)-2-(2-chlorophenoxy)butan-1-amine
CID 94266424
N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]prop-2-enamide
CID 146107030

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)butyl]prop-2-enamide?
The IUPAC name of N-[2-(2-chlorophenoxy)butyl]prop-2-enamide (CID 146089833) is N-[2-(2-chlorophenoxy)butyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)butyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)butyl]prop-2-enamide is C=CC(=O)NCC(CC)Oc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenoxy)butyl]prop-2-enamide?
The InChIKey is VIUHPHOTIZGYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-10(9-15-13(16)4-2)17-12-8-6-5-7-11(12)14/h4-8,10H,2-3,9H2,1H3,(H,15,16).
What are the key properties of N-[2-(2-chlorophenoxy)butyl]prop-2-enamide?
N-[2-(2-chlorophenoxy)butyl]prop-2-enamide has a molecular weight of 253.73 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)butyl]prop-2-enamide is sourced from PubChem (CID 146089833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).