4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid

C17H18Br2ClNO3 — CID 21116554

IUPAC4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1.Oc1ccc(N(CCBr)CCBr)cc1
InChIInChI=1S/C10H13Br2NO.C7H5ClO2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;8-6-3-1-2-5(4-6)7(9)10/h1-4,14H,5-8H2;1-4H,(H,9,10)
InChIKeyUNDCZEFTBREJBC-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.03
Rot. Bonds6

About 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid

4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid (PubChem CID 21116554) has the molecular formula C17H18Br2ClNO3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid
PubChem CID21116554
Molecular FormulaC17H18Br2ClNO3
Molecular Weight479.60 g/mol
Exact Mass476.93
IUPAC Name4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1.Oc1ccc(N(CCBr)CCBr)cc1
InChIInChI=1S/C10H13Br2NO.C7H5ClO2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;8-6-3-1-2-5(4-6)7(9)10/h1-4,14H,5-8H2;1-4H,(H,9,10)
InChIKeyUNDCZEFTBREJBC-UHFFFAOYSA-N
XLogP5.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid?
The IUPAC name of 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid (CID 21116554) is 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid.
What is the SMILES notation for 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid?
The canonical SMILES for 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1.Oc1ccc(N(CCBr)CCBr)cc1.
What is the InChIKey of 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid?
The InChIKey is UNDCZEFTBREJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO.C7H5ClO2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;8-6-3-1-2-5(4-6)7(9)10/h1-4,14H,5-8H2;1-4H,(H,9,10).
What are the key properties of 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid?
4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid has a molecular weight of 479.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-bromoethyl)amino]phenol;3-chlorobenzoic acid is sourced from PubChem (CID 21116554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).