3-(3-chlorophenoxy)butan-1-amine;propanoic acid

C13H20ClNO3 — CID 142907984

IUPAC3-(3-chlorophenoxy)butan-1-amine;propanoic acid
SMILESCC(CCN)Oc1cccc(Cl)c1.CCC(=O)O
InChIInChI=1S/C10H14ClNO.C3H6O2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10;1-2-3(4)5/h2-4,7-8H,5-6,12H2,1H3;2H2,1H3,(H,4,5)
InChIKeyQATMRWLKQSGIHR-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.94
Rot. Bonds5

About 3-(3-chlorophenoxy)butan-1-amine;propanoic acid

3-(3-chlorophenoxy)butan-1-amine;propanoic acid (PubChem CID 142907984) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)butan-1-amine;propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenoxy)butan-1-amine;propanoic acid
PubChem CID142907984
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-(3-chlorophenoxy)butan-1-amine;propanoic acid
SMILESCC(CCN)Oc1cccc(Cl)c1.CCC(=O)O
InChIInChI=1S/C10H14ClNO.C3H6O2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10;1-2-3(4)5/h2-4,7-8H,5-6,12H2,1H3;2H2,1H3,(H,4,5)
InChIKeyQATMRWLKQSGIHR-UHFFFAOYSA-N
XLogP2.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxyphenoxy)butan-1-amine
CID 112507822
3-amino-N-[2-(3-chlorophenoxy)propyl]propanamide;hydrochloride
CID 119336975
3-(3-tert-butylphenoxy)butan-1-amine
CID 70646087
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
1-chloro-3-(1-methoxypropan-2-yloxy)benzene
CID 64765471
2-(3-chlorophenoxy)propane-1-sulfonyl chloride
CID 112639789
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
N-[3-amino-1-(3-chlorophenyl)propyl]propanamide
CID 142183594
2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
CID 54022537
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)butan-1-amine;propanoic acid?
The IUPAC name of 3-(3-chlorophenoxy)butan-1-amine;propanoic acid (CID 142907984) is 3-(3-chlorophenoxy)butan-1-amine;propanoic acid.
What is the SMILES notation for 3-(3-chlorophenoxy)butan-1-amine;propanoic acid?
The canonical SMILES for 3-(3-chlorophenoxy)butan-1-amine;propanoic acid is CC(CCN)Oc1cccc(Cl)c1.CCC(=O)O.
What is the InChIKey of 3-(3-chlorophenoxy)butan-1-amine;propanoic acid?
The InChIKey is QATMRWLKQSGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO.C3H6O2/c1-8(5-6-12)13-10-4-2-3-9(11)7-10;1-2-3(4)5/h2-4,7-8H,5-6,12H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 3-(3-chlorophenoxy)butan-1-amine;propanoic acid?
3-(3-chlorophenoxy)butan-1-amine;propanoic acid has a molecular weight of 273.76 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)butan-1-amine;propanoic acid is sourced from PubChem (CID 142907984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).