N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid

C14H20BrNO5 — CID 2924091

IUPACN-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18BrNO.C2H2O4/c1-2-3-7-14-8-9-15-12-6-4-5-11(13)10-12;3-1(4)2(5)6/h4-6,10,14H,2-3,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyORYNOHNDINUGCK-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.37
Rot. Bonds7

About N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid

N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid (PubChem CID 2924091) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
PubChem CID2924091
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC NameN-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18BrNO.C2H2O4/c1-2-3-7-14-8-9-15-12-6-4-5-11(13)10-12;3-1(4)2(5)6/h4-6,10,14H,2-3,7-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyORYNOHNDINUGCK-UHFFFAOYSA-N
XLogP2.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.37
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

2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2922395
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753
N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467776
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid (CID 2924091) is N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid is CCCCNCCOc1cccc(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid?
The InChIKey is ORYNOHNDINUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO.C2H2O4/c1-2-3-7-14-8-9-15-12-6-4-5-11(13)10-12;3-1(4)2(5)6/h4-6,10,14H,2-3,7-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid?
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid has a molecular weight of 362.22 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).