N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid

C19H30ClNO5 — CID 2935332

IUPACN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H28ClNO.C2H2O4/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5;3-1(4)2(5)6/h8-9,12-13,19H,6-7,10-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyOYCNGUZUXHQIJA-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.95
Rot. Bonds7

About N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid

N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid (PubChem CID 2935332) has the molecular formula C19H30ClNO5 and a molecular weight of 387.90 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid
PubChem CID2935332
Molecular FormulaC19H30ClNO5
Molecular Weight387.90 g/mol
Exact Mass387.18
IUPAC NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H28ClNO.C2H2O4/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5;3-1(4)2(5)6/h8-9,12-13,19H,6-7,10-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyOYCNGUZUXHQIJA-UHFFFAOYSA-N
XLogP3.95
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.95
H-Bond Donors ≤ 53
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

MCPA-dimethylammonium
CID 62420
Mecoprop-dimethylammonium
CID 15177291
Mecoprop diolamine salt
CID 62405
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
N-Methylmethanamine (2R)-2-(4-chloro-2-methylphenoxy)propanoate (1:1)
CID 68515001
[2-(2-Allyl-4-chlorophenoxy)ethyl](2-methoxyethyl)amine oxalate
CID 2922228
N-{2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl}-2-methyl-2-propanamine oxalate
CID 2922498
1-{2-[2-(2-Tert-butyl-4-chlorophenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2922650

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid (CID 2935332) is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid is CCC(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid?
The InChIKey is OYCNGUZUXHQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO.C2H2O4/c1-6-13(2)19-10-7-11-20-16-9-8-14(18)12-15(16)17(3,4)5;3-1(4)2(5)6/h8-9,12-13,19H,6-7,10-11H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid?
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid has a molecular weight of 387.90 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2935332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).