2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide

C14H21ClN2O2 — CID 114318420

IUPAC2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1cccc(Cl)c1CN
InChIInChI=1S/C14H21ClN2O2/c1-3-4-8-17-14(18)10(2)19-13-7-5-6-12(15)11(13)9-16/h5-7,10H,3-4,8-9,16H2,1-2H3,(H,17,18)
InChIKeyFKCITTNYGZLLQY-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.48
Rot. Bonds7

About 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide

2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide (PubChem CID 114318420) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
PubChem CID114318420
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1cccc(Cl)c1CN
InChIInChI=1S/C14H21ClN2O2/c1-3-4-8-17-14(18)10(2)19-13-7-5-6-12(15)11(13)9-16/h5-7,10H,3-4,8-9,16H2,1-2H3,(H,17,18)
InChIKeyFKCITTNYGZLLQY-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.48
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-[2-(aminomethyl)-3-chlorophenoxy]-N-(ethylcarbamoyl)propanamide
CID 114318401
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-ethylpropanamide
CID 113277086
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
2-[4-(aminomethyl)-2-chlorophenoxy]-N-pentylpropanamide
CID 61389141
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 114322096
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 114320670
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 114319148
2-[2-(aminomethyl)-4-methylphenoxy]-N-butylpropanamide
CID 63322427
N-butyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 63364873
ethyl 4-[2-(2-chlorophenoxy)propanoylamino]butanoate
CID 60739618
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide (CID 114318420) is 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide is CCCCNC(=O)C(C)Oc1cccc(Cl)c1CN.
What is the InChIKey of 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide?
The InChIKey is FKCITTNYGZLLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-3-4-8-17-14(18)10(2)19-13-7-5-6-12(15)11(13)9-16/h5-7,10H,3-4,8-9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide?
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide has a molecular weight of 284.79 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide is sourced from PubChem (CID 114318420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).