1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol

C17H18BrClN2O4 — CID 168637991

IUPAC1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
SMILESCOc1ccc(Cc2cc(Br)c(NCC(O)CCl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18BrClN2O4/c1-25-14-4-2-11(3-5-14)6-12-7-15(18)17(16(8-12)21(23)24)20-10-13(22)9-19/h2-5,7-8,13,20,22H,6,9-10H2,1H3
InChIKeyIQHVSQQYSZYNDE-UHFFFAOYSA-N
MW429.70 g/mol
LogP3.97
Rot. Bonds8

About 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol

1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol (PubChem CID 168637991) has the molecular formula C17H18BrClN2O4 and a molecular weight of 429.70 g/mol. Its IUPAC name is 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
PubChem CID168637991
Molecular FormulaC17H18BrClN2O4
Molecular Weight429.70 g/mol
Exact Mass428.01
IUPAC Name1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
SMILESCOc1ccc(Cc2cc(Br)c(NCC(O)CCl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18BrClN2O4/c1-25-14-4-2-11(3-5-14)6-12-7-15(18)17(16(8-12)21(23)24)20-10-13(22)9-19/h2-5,7-8,13,20,22H,6,9-10H2,1H3
InChIKeyIQHVSQQYSZYNDE-UHFFFAOYSA-N
XLogP3.97
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
CID 168640279
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
CID 168525951
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
CID 168517320
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
CID 168647674
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
CID 169110480
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486340

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol (CID 168637991) is 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol is COc1ccc(Cc2cc(Br)c(NCC(O)CCl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol?
The InChIKey is IQHVSQQYSZYNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O4/c1-25-14-4-2-11(3-5-14)6-12-7-15(18)17(16(8-12)21(23)24)20-10-13(22)9-19/h2-5,7-8,13,20,22H,6,9-10H2,1H3.
What are the key properties of 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol?
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol has a molecular weight of 429.70 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168637991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).