2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine

C16H27NO — CID 62453124

IUPAC2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CC)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-11-17-12-15(6-2)18-16-9-7-14(8-10-16)13(3)4/h7-10,13,15,17H,5-6,11-12H2,1-4H3
InChIKeyLNMBWRJLMKMXNG-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.97
Rot. Bonds8

About 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine

2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine (PubChem CID 62453124) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
PubChem CID62453124
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(CC)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-11-17-12-15(6-2)18-16-9-7-14(8-10-16)13(3)4/h7-10,13,15,17H,5-6,11-12H2,1-4H3
InChIKeyLNMBWRJLMKMXNG-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.97
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

2-(4-bromophenoxy)-N-propylbutan-1-amine
CID 62454410
2-(4-propoxyphenoxy)-N-propylbutan-1-amine
CID 55076769
3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 114996289
2-(2-methyl-5-propan-2-ylphenoxy)-N-propylpropan-1-amine
CID 62484519
N',N'-diethyl-N-[2-(4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine
CID 54803489
2-(4-fluorophenoxy)-N-propylpentan-1-amine
CID 83045947
2-(1-ethylpyrazol-4-yl)oxy-N-propylbutan-1-amine
CID 116803250
3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63497031
2-(4-chloro-2,6-dimethylphenoxy)-N-propylbutan-1-amine
CID 63498349
N-[2-(4-butan-2-ylphenoxy)propyl]butan-1-amine
CID 107668612
N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
CID 62441123

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The IUPAC name of 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine (CID 62453124) is 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The canonical SMILES for 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine is CCCNCC(CC)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The InChIKey is LNMBWRJLMKMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-11-17-12-15(6-2)18-16-9-7-14(8-10-16)13(3)4/h7-10,13,15,17H,5-6,11-12H2,1-4H3.
What are the key properties of 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 62453124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).