N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid

C15H21Cl2NO5 — CID 2934611

IUPACN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H19Cl2NO.C2H2O4/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYPAZHWONPJWLGE-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.31
Rot. Bonds7

About N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid

N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid (PubChem CID 2934611) has the molecular formula C15H21Cl2NO5 and a molecular weight of 366.24 g/mol. Its IUPAC name is N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
PubChem CID2934611
Molecular FormulaC15H21Cl2NO5
Molecular Weight366.24 g/mol
Exact Mass365.08
IUPAC NameN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H19Cl2NO.C2H2O4/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYPAZHWONPJWLGE-UHFFFAOYSA-N
XLogP3.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.31
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

(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]butan-2-amine;oxalic acid
CID 2936079
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
CID 2934388
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
(2R)-N-[3-(4-chloronaphthalen-1-yl)oxypropyl]butan-2-amine
CID 2181440
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
2-[2-(2,5-dichlorophenoxy)ethylamino]benzoic acid
CID 18802325

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid (CID 2934611) is N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid is CCC(C)NCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid?
The InChIKey is YPAZHWONPJWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO.C2H2O4/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15;3-1(4)2(5)6/h5-6,9-10,16H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid?
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid has a molecular weight of 366.24 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2934611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).