4-(3-tert-butylphenoxy)-N-propylpentan-1-amine

C18H31NO — CID 63496113

IUPAC4-(3-tert-butylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-6-12-19-13-8-9-15(2)20-17-11-7-10-16(14-17)18(3,4)5/h7,10-11,14-15,19H,6,8-9,12-13H2,1-5H3
InChIKeyNMJFBZMPHCOSPZ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.53
Rot. Bonds8

About 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine

4-(3-tert-butylphenoxy)-N-propylpentan-1-amine (PubChem CID 63496113) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butylphenoxy)-N-propylpentan-1-amine
PubChem CID63496113
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-(3-tert-butylphenoxy)-N-propylpentan-1-amine
SMILESCCCNCCCC(C)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-6-12-19-13-8-9-15(2)20-17-11-7-10-16(14-17)18(3,4)5/h7,10-11,14-15,19H,6,8-9,12-13H2,1-5H3
InChIKeyNMJFBZMPHCOSPZ-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.53
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

N-tert-butyl-4-(3-tert-butylphenoxy)pentan-1-amine
CID 63496114
N-tert-butyl-3-(3-tert-butylphenoxy)butan-1-amine
CID 126671936
2-(3-tert-butylphenoxy)-3-methyl-N-propylbutan-1-amine
CID 63498609
2-(3-tert-butylphenoxy)-N-(3-ethoxypropyl)propan-1-amine
CID 62597760
3-(3-tert-butylphenoxy)butan-1-amine
CID 70646087
4-(3-tert-butylphenoxy)-N-ethylpentan-2-amine
CID 64706884
N-[(2R)-2-(3-tert-butylphenoxy)propyl]-2,2-dimethylpropan-1-amine
CID 139475190
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
4-(4-methylsulfanylphenoxy)-N-propylpentan-1-amine
CID 63647563
N-propyl-4-quinolin-3-yloxypentan-1-amine
CID 107387881
N-tert-butyl-4-(3-propan-2-ylphenoxy)pentan-1-amine
CID 62453840
N-[2-[1-(3-tert-butylphenoxy)cyclobutyl]ethyl]propan-1-amine
CID 103273876

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine?
The IUPAC name of 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine (CID 63496113) is 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine.
What is the SMILES notation for 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine?
The canonical SMILES for 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine is CCCNCCCC(C)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine?
The InChIKey is NMJFBZMPHCOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-12-19-13-8-9-15(2)20-17-11-7-10-16(14-17)18(3,4)5/h7,10-11,14-15,19H,6,8-9,12-13H2,1-5H3.
What are the key properties of 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine?
4-(3-tert-butylphenoxy)-N-propylpentan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenoxy)-N-propylpentan-1-amine is sourced from PubChem (CID 63496113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).