N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide

C16H15Br3N2O — CID 2830571

IUPACN-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
SMILESO=C(NC(NCc1ccccc1)C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C16H15Br3N2O/c17-16(18,19)15(20-11-12-7-3-1-4-8-12)21-14(22)13-9-5-2-6-10-13/h1-10,15,20H,11H2,(H,21,22)
InChIKeyJDFPCWDYZRTUTD-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.37
Rot. Bonds5

About N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide

N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide (PubChem CID 2830571) has the molecular formula C16H15Br3N2O and a molecular weight of 491.02 g/mol. Its IUPAC name is N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
PubChem CID2830571
Molecular FormulaC16H15Br3N2O
Molecular Weight491.02 g/mol
Exact Mass487.87
IUPAC NameN-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide
SMILESO=C(NC(NCc1ccccc1)C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C16H15Br3N2O/c17-16(18,19)15(20-11-12-7-3-1-4-8-12)21-14(22)13-9-5-2-6-10-13/h1-10,15,20H,11H2,(H,21,22)
InChIKeyJDFPCWDYZRTUTD-UHFFFAOYSA-N
XLogP4.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(benzylamino)-2,2-dichloroethyl]benzamide
CID 5107752
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719
4-bromo-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104207
N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]benzamide
CID 4739398
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
2,2-dibenzamidoacetic acid
CID 12521150
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
2-amino-2-(benzylamino)acetic acid
CID 142782950
4-[(benzylamino)-carboxymethyl]benzoic acid
CID 10085320

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide?
The IUPAC name of N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide (CID 2830571) is N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide.
What is the SMILES notation for N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide?
The canonical SMILES for N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide is O=C(NC(NCc1ccccc1)C(Br)(Br)Br)c1ccccc1.
What is the InChIKey of N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide?
The InChIKey is JDFPCWDYZRTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br3N2O/c17-16(18,19)15(20-11-12-7-3-1-4-8-12)21-14(22)13-9-5-2-6-10-13/h1-10,15,20H,11H2,(H,21,22).
What are the key properties of N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide?
N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide has a molecular weight of 491.02 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-2,2,2-tribromoethyl]benzamide is sourced from PubChem (CID 2830571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).