N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid

C18H19BrClNO5 — CID 2935175

IUPACN-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
SMILESClc1cc(Br)ccc1OCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17BrClNO.C2H2O4/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-3,5-8,11,19H,4,9-10,12H2;(H,3,4)(H,5,6)
InChIKeyJXRDQHJJPHLXSO-UHFFFAOYSA-N
MW444.71 g/mol
LogP3.82
Rot. Bonds7

About N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid

N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid (PubChem CID 2935175) has the molecular formula C18H19BrClNO5 and a molecular weight of 444.71 g/mol. Its IUPAC name is N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
PubChem CID2935175
Molecular FormulaC18H19BrClNO5
Molecular Weight444.71 g/mol
Exact Mass443.01
IUPAC NameN-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
SMILESClc1cc(Br)ccc1OCCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17BrClNO.C2H2O4/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-3,5-8,11,19H,4,9-10,12H2;(H,3,4)(H,5,6)
InChIKeyJXRDQHJJPHLXSO-UHFFFAOYSA-N
XLogP3.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.71
LogP ≤ 53.82
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

N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
1-benzyl-3-[3-(4-bromo-2-chlorophenoxy)propyl]-1-phenylurea
CID 108882491
N-benzyl-2-(4-bromo-2-methylphenoxy)ethanamine
CID 2181552
N-benzyl-2-(4-bromo-2-propan-2-ylphenoxy)ethanamine
CID 115402837
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
CID 108882522
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
N-benzyl-3-(4-chloronaphthalen-1-yl)oxypropan-1-amine
CID 2184430
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid (CID 2935175) is N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid is Clc1cc(Br)ccc1OCCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid?
The InChIKey is JXRDQHJJPHLXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO.C2H2O4/c17-14-7-8-16(15(18)11-14)20-10-4-9-19-12-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-3,5-8,11,19H,4,9-10,12H2;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid?
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid has a molecular weight of 444.71 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2935175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).