N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid

C12H17BrN2O5 — CID 2923572

IUPACN'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
SMILESNCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2O.C2H2O4/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12;3-1(4)2(5)6/h1-3,8,13H,4-7,12H2;(H,3,4)(H,5,6)
InChIKeyKMYPVFCNHGGUCE-UHFFFAOYSA-N
MW349.18 g/mol
LogP0.53
Rot. Bonds6

About N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid

N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid (PubChem CID 2923572) has the molecular formula C12H17BrN2O5 and a molecular weight of 349.18 g/mol. Its IUPAC name is N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
PubChem CID2923572
Molecular FormulaC12H17BrN2O5
Molecular Weight349.18 g/mol
Exact Mass348.03
IUPAC NameN'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
SMILESNCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2O.C2H2O4/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12;3-1(4)2(5)6/h1-3,8,13H,4-7,12H2;(H,3,4)(H,5,6)
InChIKeyKMYPVFCNHGGUCE-UHFFFAOYSA-N
XLogP0.53
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 50.53
H-Bond Donors ≤ 54
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

N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
N'-[2-(4-bromo-2-methylphenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923936
N'-[2-(3-methoxyphenoxy)ethyl]ethane-1,2-diamine
CID 82339456
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467776
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid (CID 2923572) is N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid is NCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
The InChIKey is KMYPVFCNHGGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O.C2H2O4/c11-9-2-1-3-10(8-9)14-7-6-13-5-4-12;3-1(4)2(5)6/h1-3,8,13H,4-7,12H2;(H,3,4)(H,5,6).
What are the key properties of N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid?
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid has a molecular weight of 349.18 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 2923572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).