2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine

C18H31NO — CID 63498609

IUPAC2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Oc1cccc(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C18H31NO/c1-7-11-19-13-17(14(2)3)20-16-10-8-9-15(12-16)18(4,5)6/h8-10,12,14,17,19H,7,11,13H2,1-6H3
InChIKeyZJAMNUUWGSFXJI-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.39
Rot. Bonds7

About 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine

2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine (PubChem CID 63498609) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine
PubChem CID63498609
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(Oc1cccc(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C18H31NO/c1-7-11-19-13-17(14(2)3)20-16-10-8-9-15(12-16)18(4,5)6/h8-10,12,14,17,19H,7,11,13H2,1-6H3
InChIKeyZJAMNUUWGSFXJI-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.39
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-(3-methoxyphenoxy)-3-methyl-N-propylbutan-1-amine
CID 62454884
2-(3-ethoxyphenoxy)-3-methyl-N-propylbutan-1-amine
CID 62442572
3-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62454475
4-(3-tert-butylphenoxy)-N-propylpentan-1-amine
CID 63496113
3-methyl-N-propyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-amine
CID 63496310
3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
2-(3-tert-butylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62597760
N-[(2R)-2-(3-tert-butylphenoxy)propyl]-2,2-dimethylpropan-1-amine
CID 139475190
2-(3-tert-butylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55196778
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
4-(3-tert-butylphenoxy)-N-ethylpentan-2-amine
CID 64706884
N-tert-butyl-3-(3-tert-butylphenoxy)butan-1-amine
CID 126671936

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine (CID 63498609) is 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine is CCCNCC(Oc1cccc(C(C)(C)C)c1)C(C)C.
What is the InChIKey of 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine?
The InChIKey is ZJAMNUUWGSFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-11-19-13-17(14(2)3)20-16-10-8-9-15(12-16)18(4,5)6/h8-10,12,14,17,19H,7,11,13H2,1-6H3.
What are the key properties of 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine?
2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 63498609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).