3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine

C17H29NO — CID 29015611

IUPAC3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H29NO/c1-5-12-18-13-7-14-19-16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3
InChIKeyNXWLWQZDWBBMRV-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.14
Rot. Bonds9

About 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine

3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine (PubChem CID 29015611) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
PubChem CID29015611
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
SMILESCCCNCCCOc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H29NO/c1-5-12-18-13-7-14-19-16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3
InChIKeyNXWLWQZDWBBMRV-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.14
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-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]heptan-1-amine
CID 54797456
3-(4-methylphenoxy)-N-propylpropan-1-amine
CID 29015066
4-[4-(2-methylbutan-2-yl)phenoxy]-N-propylbutan-2-amine
CID 63476133
5-[4-(2-methylbutan-2-yl)phenoxy]-N-propan-2-ylpentan-1-amine
CID 63498583
N-[2-(4-ethoxyphenoxy)ethyl]propan-1-amine
CID 28879106
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
N-(furan-2-ylmethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]ethanamine
CID 54797964
4-(4-methoxyphenoxy)-N-propylbutan-1-amine
CID 55077097
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
dimethyl-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]azanium
CID 2182202
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]-4-(2-methylpropoxy)aniline
CID 54799086
5-(4-methoxyphenoxy)-N-propylpentan-1-amine
CID 55077240

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine?
The IUPAC name of 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine (CID 29015611) is 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine?
The canonical SMILES for 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine is CCCNCCCOc1ccc(C(C)(C)CC)cc1.
What is the InChIKey of 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine?
The InChIKey is NXWLWQZDWBBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-5-12-18-13-7-14-19-16-10-8-15(9-11-16)17(3,4)6-2/h8-11,18H,5-7,12-14H2,1-4H3.
What are the key properties of 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine?
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine is sourced from PubChem (CID 29015611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).