N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid

C21H27NO6 — CID 2935588

IUPACN-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid
SMILESCOc1cc(C)ccc1OCCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2.C2H2O4/c1-16-10-11-18(19(14-16)21-2)22-13-7-6-12-20-15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14,20H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIKRYGEAVYVBCBH-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.11
Rot. Bonds9

About N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid

N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2935588) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid
PubChem CID2935588
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC NameN-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid
SMILESCOc1cc(C)ccc1OCCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO2.C2H2O4/c1-16-10-11-18(19(14-16)21-2)22-13-7-6-12-20-15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14,20H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIKRYGEAVYVBCBH-UHFFFAOYSA-N
XLogP3.11
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 2372
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CID 2048402
4-{(1e)-3-Oxo-3-[(2-Phenylethyl)amino]prop-1-En-1-Yl}-1,2-Phenylene Diacetate
CID 11957394
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986926
1-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 2809866
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 2250212
4-((Benzylamino)methyl)-2-methoxyphenol
CID 420719
N-[3-(benzyloxy)-4-methoxybenzyl]-2-(2-methoxyphenyl)ethanamine
CID 2169010
Methyl 3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]propanoate
CID 13040909
N-{(acetylamino)[3-methoxy-4-(phenylmethoxy)phenyl]methyl}acetamide
CID 693353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid (CID 2935588) is N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid is COc1cc(C)ccc1OCCCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is IKRYGEAVYVBCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C2H2O4/c1-16-10-11-18(19(14-16)21-2)22-13-7-6-12-20-15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14,20H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid?
N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 389.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methoxy-4-methylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2935588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).