5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine

C16H17BrN4O3 — CID 22727949

IUPAC5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1Nc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H17BrN4O3/c17-13-9-15(21(22)23)16(18-10-13)19-14-3-1-2-12(8-14)11-20-4-6-24-7-5-20/h1-3,8-10H,4-7,11H2,(H,18,19)
InChIKeyCMJDAIJSJQZIND-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.33
Rot. Bonds5

About 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine

5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine (PubChem CID 22727949) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine
PubChem CID22727949
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1Nc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H17BrN4O3/c17-13-9-15(21(22)23)16(18-10-13)19-14-3-1-2-12(8-14)11-20-4-6-24-7-5-20/h1-3,8-10H,4-7,11H2,(H,18,19)
InChIKeyCMJDAIJSJQZIND-UHFFFAOYSA-N
XLogP3.33
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
2-(4-bromopyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]propanamide
CID 19537582
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
CID 108773252
4-chloro-N-[3-(morpholin-4-ylmethyl)phenyl]-5-nitropyrazolidine-3-carboxamide
CID 73344950
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
5-bromo-3-nitro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 63462010
5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
CID 133471773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine (CID 22727949) is 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1Nc1cccc(CN2CCOCC2)c1.
What is the InChIKey of 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine?
The InChIKey is CMJDAIJSJQZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c17-13-9-15(21(22)23)16(18-10-13)19-14-3-1-2-12(8-14)11-20-4-6-24-7-5-20/h1-3,8-10H,4-7,11H2,(H,18,19).
What are the key properties of 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine?
5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine has a molecular weight of 393.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 22727949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).