3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid

C21H35NO5 — CID 2934936

IUPAC3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO.C2H2O4/c1-6-11-20(12-7-2)13-8-14-21-19-15-17(5)9-10-18(19)16(3)4;3-1(4)2(5)6/h9-10,15-16H,6-8,11-14H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyIMFHLWCQYBBHAA-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.16
Rot. Bonds10

About 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid

3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid (PubChem CID 2934936) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
PubChem CID2934936
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H33NO.C2H2O4/c1-6-11-20(12-7-2)13-8-14-21-19-15-17(5)9-10-18(19)16(3)4;3-1(4)2(5)6/h9-10,15-16H,6-8,11-14H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyIMFHLWCQYBBHAA-UHFFFAOYSA-N
XLogP4.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
2-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
CID 2935561
5-(diethylamino)-2-(5-methyl-2-propan-2-ylphenoxy)pentanoic acid
CID 57360625
butyl-methyl-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium
CID 2581375
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
N'-butyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 4213436
2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
CID 63066276
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid (CID 2934936) is 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid is CCCN(CCC)CCCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O.
What is the InChIKey of 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid?
The InChIKey is IMFHLWCQYBBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO.C2H2O4/c1-6-11-20(12-7-2)13-8-14-21-19-15-17(5)9-10-18(19)16(3)4;3-1(4)2(5)6/h9-10,15-16H,6-8,11-14H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid?
3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid has a molecular weight of 381.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2934936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).