N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid

C23H31NO5 — CID 2934373

IUPACN,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H29NO.C2H2O4/c1-21(2,18-10-6-5-7-11-18)19-12-14-20(15-13-19)23-17-9-8-16-22(3)4;3-1(4)2(5)6/h5-7,10-15H,8-9,16-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyMOFKDGXSPMDQBX-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.89
Rot. Bonds8

About N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid

N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid (PubChem CID 2934373) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
PubChem CID2934373
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC NameN,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H29NO.C2H2O4/c1-21(2,18-10-6-5-7-11-18)19-12-14-20(15-13-19)23-17-9-8-16-22(3)4;3-1(4)2(5)6/h5-7,10-15H,8-9,16-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyMOFKDGXSPMDQBX-UHFFFAOYSA-N
XLogP3.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.89
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-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
4-(2-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
CID 2935506
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
CID 2581421
1-[4-[4-(2-phenylpropan-2-yl)phenoxy]butyl]piperazine
CID 2195083
4-[4-(dimethylamino)butoxy]aniline
CID 11458449
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid?
The IUPAC name of N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid (CID 2934373) is N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid.
What is the SMILES notation for N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid?
The canonical SMILES for N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid is CN(C)CCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid?
The InChIKey is MOFKDGXSPMDQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.C2H2O4/c1-21(2,18-10-6-5-7-11-18)19-12-14-20(15-13-19)23-17-9-8-16-22(3)4;3-1(4)2(5)6/h5-7,10-15H,8-9,16-17H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid?
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid has a molecular weight of 401.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid is sourced from PubChem (CID 2934373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).