1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine

C14H22ClNO2 — CID 105165293

IUPAC1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine
SMILESCCCOCC(COc1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H22ClNO2/c1-3-9-17-10-13(16-4-2)11-18-14-7-5-12(15)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3
InChIKeyBLYMFQDQRFNECD-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.12
Rot. Bonds9

About 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine

1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine (PubChem CID 105165293) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine
PubChem CID105165293
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine
SMILESCCCOCC(COc1ccc(Cl)cc1)NCC
InChIInChI=1S/C14H22ClNO2/c1-3-9-17-10-13(16-4-2)11-18-14-7-5-12(15)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3
InChIKeyBLYMFQDQRFNECD-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-N-ethylhexan-2-amine
CID 105125264
N-ethyl-1-methoxy-3-(4-propoxyphenoxy)propan-2-amine
CID 107506697
1-(4-chlorophenoxy)-3-methoxy-N-propylpropan-2-amine
CID 105165730
1-(4-chlorophenoxy)-3-propoxypropan-2-amine
CID 105165280
1-(4-chlorophenoxy)-N-ethyl-4-methylhexan-2-amine
CID 105138305
N-ethyl-1-methoxy-3-(4-methylphenoxy)propan-2-amine
CID 107506620
1-(4-chlorophenoxy)-N-methylhexan-2-amine
CID 105125626
1-(4-chlorophenoxy)-3-methoxy-N-methylpropan-2-amine
CID 105165684
N-ethyl-4-(4-methoxyphenyl)-1-propoxybutan-2-amine
CID 65445145
2-(4-chlorophenoxy)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 107361703
N-ethyl-1-(5-ethylthiophen-2-yl)-3-propoxypropan-2-amine
CID 55094003
N-ethyl-1-(4-fluorophenoxy)butan-2-amine
CID 62038922

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine?
The IUPAC name of 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine (CID 105165293) is 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine.
What is the SMILES notation for 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine?
The canonical SMILES for 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine is CCCOCC(COc1ccc(Cl)cc1)NCC.
What is the InChIKey of 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine?
The InChIKey is BLYMFQDQRFNECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-3-9-17-10-13(16-4-2)11-18-14-7-5-12(15)6-8-14/h5-8,13,16H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine?
1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-N-ethyl-3-propoxypropan-2-amine is sourced from PubChem (CID 105165293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).