4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid

C19H29NO8 — CID 2923735

IUPAC4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
SMILESCOc1cccc(OC)c1OCCCCNCC1CCCO1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO4.C2H2O4/c1-19-15-8-5-9-16(20-2)17(15)22-11-4-3-10-18-13-14-7-6-12-21-14;3-1(4)2(5)6/h5,8-9,14,18H,3-4,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySAYCHWJEAZSMIG-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.79
Rot. Bonds10

About 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid

4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid (PubChem CID 2923735) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
PubChem CID2923735
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
SMILESCOc1cccc(OC)c1OCCCCNCC1CCCO1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO4.C2H2O4/c1-19-15-8-5-9-16(20-2)17(15)22-11-4-3-10-18-13-14-7-6-12-21-14;3-1(4)2(5)6/h5,8-9,14,18H,3-4,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySAYCHWJEAZSMIG-UHFFFAOYSA-N
XLogP1.79
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 54847592
4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
CID 4829898
(2R)-3-(2,6-dimethoxyphenoxy)-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propan-1-amine
CID 915883
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
6-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)hexan-1-amine
CID 3765371
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2995705
4-(2-chloro-4,6-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine
CID 171982079
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
CID 54847644
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid (CID 2923735) is 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid is COc1cccc(OC)c1OCCCCNCC1CCCO1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid?
The InChIKey is SAYCHWJEAZSMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.C2H2O4/c1-19-15-8-5-9-16(20-2)17(15)22-11-4-3-10-18-13-14-7-6-12-21-14;3-1(4)2(5)6/h5,8-9,14,18H,3-4,6-7,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid?
4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid has a molecular weight of 399.44 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2923735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).