3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine

C17H29NO — CID 29016016

IUPAC3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H29NO/c1-6-10-18-11-7-12-19-16-9-8-14(2)13-15(16)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3
InChIKeyDIKGSKQDUVPFLP-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.06
Rot. Bonds7

About 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine

3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine (PubChem CID 29016016) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
PubChem CID29016016
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H29NO/c1-6-10-18-11-7-12-19-16-9-8-14(2)13-15(16)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3
InChIKeyDIKGSKQDUVPFLP-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-2-ethoxyethanamine
CID 62573018
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
CID 2866024
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
N-[2-(2-tert-butyl-4-methylphenoxy)ethyl]pentan-2-amine
CID 63505239
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
CID 29016012
butyl-[4-(2-tert-butyl-4-methylphenoxy)butyl]azanium
CID 2262501
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
1-(3-butoxypropyl)-3-[(2-tert-butyl-4-methylphenoxy)methyl]urea
CID 108877525
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine?
The IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine (CID 29016016) is 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine is CCCNCCCOc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine?
The InChIKey is DIKGSKQDUVPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-10-18-11-7-12-19-16-9-8-14(2)13-15(16)17(3,4)5/h8-9,13,18H,6-7,10-12H2,1-5H3.
What are the key properties of 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine?
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine is sourced from PubChem (CID 29016016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).