2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride

C17H28ClNO3 — CID 2995705

IUPAC2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
SMILESCCCCOc1ccccc1OCCNCC1CCCO1.Cl
InChIInChI=1S/C17H27NO3.ClH/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15;/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3;1H
InChIKeyKFPQJVBICMKRGS-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.43
Rot. Bonds10

About 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride

2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride (PubChem CID 2995705) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
PubChem CID2995705
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
SMILESCCCCOc1ccccc1OCCNCC1CCCO1.Cl
InChIInChI=1S/C17H27NO3.ClH/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15;/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3;1H
InChIKeyKFPQJVBICMKRGS-UHFFFAOYSA-N
XLogP3.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 2430853
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
2-(2-benzylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 7380062
2-(2-butoxyphenoxy)ethyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7380011
3-butoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 115574364
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
N-(oxolan-2-ylmethyl)-2-undecoxyethanamine
CID 22091535
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 62571024
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
N-[[2-(2-ethoxyethoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 46736214
3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
N-butyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54806845

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride?
The IUPAC name of 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride (CID 2995705) is 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride is CCCCOc1ccccc1OCCNCC1CCCO1.Cl.
What is the InChIKey of 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride?
The InChIKey is KFPQJVBICMKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.ClH/c1-2-3-11-20-16-8-4-5-9-17(16)21-13-10-18-14-15-7-6-12-19-15;/h4-5,8-9,15,18H,2-3,6-7,10-14H2,1H3;1H.
What are the key properties of 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride?
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride is sourced from PubChem (CID 2995705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).