2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide

C14H18Br2N4O6 — CID 11397874

IUPAC2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
SMILESO=C(NCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr
InChIInChI=1S/C14H18Br2N4O6/c15-2-5-18(6-3-16)13-11(14(22)17-4-1-7-21)8-10(19(23)24)9-12(13)20(25)26/h8-9,21H,1-7H2,(H,17,22)
InChIKeyKAMGTSLQSBBUOX-UHFFFAOYSA-N
MW498.13 g/mol
LogP2.21
Rot. Bonds11

About 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide

2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide (PubChem CID 11397874) has the molecular formula C14H18Br2N4O6 and a molecular weight of 498.13 g/mol. Its IUPAC name is 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
PubChem CID11397874
Molecular FormulaC14H18Br2N4O6
Molecular Weight498.13 g/mol
Exact Mass495.96
IUPAC Name2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
SMILESO=C(NCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr
InChIInChI=1S/C14H18Br2N4O6/c15-2-5-18(6-3-16)13-11(14(22)17-4-1-7-21)8-10(19(23)24)9-12(13)20(25)26/h8-9,21H,1-7H2,(H,17,22)
InChIKeyKAMGTSLQSBBUOX-UHFFFAOYSA-N
XLogP2.21
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.13
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
CID 162657725
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
CID 58492718
CID 89292199
CID 89292199
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide (CID 11397874) is 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide is O=C(NCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr.
What is the InChIKey of 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide?
The InChIKey is KAMGTSLQSBBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N4O6/c15-2-5-18(6-3-16)13-11(14(22)17-4-1-7-21)8-10(19(23)24)9-12(13)20(25)26/h8-9,21H,1-7H2,(H,17,22).
What are the key properties of 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide?
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide has a molecular weight of 498.13 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 11397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).