3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine

C17H29NO2 — CID 21497981

IUPAC3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine
SMILESCCOc1cc(CCCN)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h11-12H,6-10,18H2,1-5H3
InChIKeyVNFIWXUARBGMPP-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.67
Rot. Bonds7

About 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine

3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine (PubChem CID 21497981) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine
PubChem CID21497981
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine
SMILESCCOc1cc(CCCN)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h11-12H,6-10,18H2,1-5H3
InChIKeyVNFIWXUARBGMPP-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine?
The IUPAC name of 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine (CID 21497981) is 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine is CCOc1cc(CCCN)c(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine?
The InChIKey is VNFIWXUARBGMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-19-14-11-13(9-8-10-18)16(20-7-2)15(12-14)17(3,4)5/h11-12H,6-10,18H2,1-5H3.
What are the key properties of 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine?
3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2,5-diethoxyphenyl)propan-1-amine is sourced from PubChem (CID 21497981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).