3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine

C16H27NO — CID 114996289

IUPAC3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCCC(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-11-17-12-10-14(4)18-16-8-6-15(7-9-16)13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
InChIKeyCCAFUGUJBAPDMO-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.97
Rot. Bonds8

About 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine

3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine (PubChem CID 114996289) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
PubChem CID114996289
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCCC(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-11-17-12-10-14(4)18-16-8-6-15(7-9-16)13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
InChIKeyCCAFUGUJBAPDMO-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

3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 62453124
4-(4-methylsulfanylphenoxy)-N-propylpentan-1-amine
CID 63647563
N',N'-diethyl-N-[2-(4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine
CID 54803489
ethane;2-(4-propan-2-ylphenoxy)propan-1-ol
CID 144970889
N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 61386045
2-(2-methyl-5-propan-2-ylphenoxy)-N-propylpropan-1-amine
CID 62484519
3-methyl-5-(4-propan-2-yloxyphenyl)-N-propylpentan-1-amine
CID 65304249
4-(3-tert-butylphenoxy)-N-propylpentan-1-amine
CID 63496113
2-naphthalen-2-yloxy-N-propylpropan-1-amine
CID 42630142
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
3-methyl-N-[2-(4-propoxyphenoxy)propyl]butan-1-amine
CID 63517499

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The IUPAC name of 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine (CID 114996289) is 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine is CCCNCCC(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The InChIKey is CCAFUGUJBAPDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-11-17-12-10-14(4)18-16-8-6-15(7-9-16)13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3.
What are the key properties of 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine?
3-(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 3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 114996289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).