N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid

C19H21BrClNO5 — CID 2933964

IUPACN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H19BrClNO.C2H2O4/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDMEJNUZMDMKYGP-UHFFFAOYSA-N
MW458.74 g/mol
LogP4.13
Rot. Bonds7

About N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid

N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid (PubChem CID 2933964) has the molecular formula C19H21BrClNO5 and a molecular weight of 458.74 g/mol. Its IUPAC name is N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid
PubChem CID2933964
Molecular FormulaC19H21BrClNO5
Molecular Weight458.74 g/mol
Exact Mass457.03
IUPAC NameN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H19BrClNO.C2H2O4/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDMEJNUZMDMKYGP-UHFFFAOYSA-N
XLogP4.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid (CID 2933964) is N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid is Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid?
The InChIKey is DMEJNUZMDMKYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO.C2H2O4/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid?
N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid has a molecular weight of 458.74 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 2933964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).