N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid

C17H27NO6 — CID 17365870

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
SMILESCCOc1cc(CNC(CC)CC)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C2H2O4/c1-5-13(6-2)16-11-12-8-9-14(17-4)15(10-12)18-7-3;3-1(4)2(5)6/h8-10,13,16H,5-7,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVHQQWZFEEYGIKF-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.53
Rot. Bonds8

About N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid

N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid (PubChem CID 17365870) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
PubChem CID17365870
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
SMILESCCOc1cc(CNC(CC)CC)ccc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C2H2O4/c1-5-13(6-2)16-11-12-8-9-14(17-4)15(10-12)18-7-3;3-1(4)2(5)6/h8-10,13,16H,5-7,11H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVHQQWZFEEYGIKF-UHFFFAOYSA-N
XLogP2.53
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid (CID 17365870) is N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid is CCOc1cc(CNC(CC)CC)ccc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid?
The InChIKey is VHQQWZFEEYGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2.C2H2O4/c1-5-13(6-2)16-11-12-8-9-14(17-4)15(10-12)18-7-3;3-1(4)2(5)6/h8-10,13,16H,5-7,11H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid?
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid has a molecular weight of 341.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid is sourced from PubChem (CID 17365870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).