2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine

C16H26ClNO — CID 55195419

IUPAC2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(CC)Oc1ccc(Cl)c(CC)c1
InChIInChI=1S/C16H26ClNO/c1-5-10-18-12-16(4,7-3)19-14-8-9-15(17)13(6-2)11-14/h8-9,11,18H,5-7,10,12H2,1-4H3
InChIKeyJIGGCHDFMSHHRI-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.45
Rot. Bonds8

About 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine

2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine (PubChem CID 55195419) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine
PubChem CID55195419
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)(CC)Oc1ccc(Cl)c(CC)c1
InChIInChI=1S/C16H26ClNO/c1-5-10-18-12-16(4,7-3)19-14-8-9-15(17)13(6-2)11-14/h8-9,11,18H,5-7,10,12H2,1-4H3
InChIKeyJIGGCHDFMSHHRI-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-ethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
CID 79627768
2-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62353829
2-(4-chloro-3-ethylphenoxy)-N-propylpropan-1-amine
CID 62485185
2-methyl-N-propyl-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
CID 62354231
2-methyl-2-(3-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63488670
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-(4-chloro-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 82726595
N-[[6-(4-chloro-3-ethylphenoxy)pyridazin-3-yl]methyl]propan-1-amine
CID 62322422
N-ethyl-2-methyl-2-(4-propan-2-ylphenoxy)butan-1-amine
CID 62353237
4-(4-chloro-3-ethylphenoxy)-N-ethylbutan-1-amine
CID 62484830
2-[(2-chlorophenyl)methyl]-2-methyl-N-propylbutan-1-amine
CID 63509342
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55076773

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine (CID 55195419) is 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)(CC)Oc1ccc(Cl)c(CC)c1.
What is the InChIKey of 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine?
The InChIKey is JIGGCHDFMSHHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-5-10-18-12-16(4,7-3)19-14-8-9-15(17)13(6-2)11-14/h8-9,11,18H,5-7,10,12H2,1-4H3.
What are the key properties of 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine?
2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethylphenoxy)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 55195419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).