3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride

C16H28ClNO2 — CID 117067339

IUPAC3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride
SMILESCCCOc1ccccc1OCCNCCC(C)C.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-4-12-18-15-7-5-6-8-16(15)19-13-11-17-10-9-14(2)3;/h5-8,14,17H,4,9-13H2,1-3H3;1H
InChIKeyFRLLODLHNVAMOG-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.91
Rot. Bonds10

About 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride

3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride (PubChem CID 117067339) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride
PubChem CID117067339
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC Name3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride
SMILESCCCOc1ccccc1OCCNCCC(C)C.Cl
InChIInChI=1S/C16H27NO2.ClH/c1-4-12-18-15-7-5-6-8-16(15)19-13-11-17-10-9-14(2)3;/h5-8,14,17H,4,9-13H2,1-3H3;1H
InChIKeyFRLLODLHNVAMOG-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111
N-[2-(2-propoxyphenoxy)ethyl]prop-2-en-1-amine
CID 55092999
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-1-amine
CID 62454697
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
3-methyl-N-(2-pyridin-2-yloxyethyl)butan-1-amine
CID 119027539
4-chloro-N-[2-(2-ethoxyphenoxy)ethyl]pentan-1-amine
CID 106121638
3-methyl-N-(2-quinolin-5-yloxyethyl)butan-1-amine
CID 103045848
4-(2-propoxyphenoxy)butan-2-amine
CID 43118980
N-[2-(2-ethoxyphenoxy)ethyl]pentan-1-amine
CID 62572725
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
5-[2-(2-ethoxyphenoxy)ethylamino]-2-methylpentan-1-ol
CID 106160266

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride?
The IUPAC name of 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride (CID 117067339) is 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride?
The canonical SMILES for 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride is CCCOc1ccccc1OCCNCCC(C)C.Cl.
What is the InChIKey of 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride?
The InChIKey is FRLLODLHNVAMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2.ClH/c1-4-12-18-15-7-5-6-8-16(15)19-13-11-17-10-9-14(2)3;/h5-8,14,17H,4,9-13H2,1-3H3;1H.
What are the key properties of 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride?
3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride has a molecular weight of 301.86 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-propoxyphenoxy)ethyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 117067339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).