(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol

C12H16BrN3O3 — CID 67336014

IUPAC(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
SMILESCN1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-5-4-10(12(17)7-15)14-9-3-2-8(13)6-11(9)16(18)19/h2-3,6,10,12,14,17H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyDKOPVVYGSCXKAM-JQWIXIFHSA-N
MW330.18 g/mol
LogP1.83
Rot. Bonds3

About (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol

(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol (PubChem CID 67336014) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
PubChem CID67336014
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
SMILESCN1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-5-4-10(12(17)7-15)14-9-3-2-8(13)6-11(9)16(18)19/h2-3,6,10,12,14,17H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyDKOPVVYGSCXKAM-JQWIXIFHSA-N
XLogP1.83
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol (CID 67336014) is (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol is CN1CC[C@H](Nc2ccc(Br)cc2[N+](=O)[O-])[C@@H](O)C1.
What is the InChIKey of (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol?
The InChIKey is DKOPVVYGSCXKAM-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-5-4-10(12(17)7-15)14-9-3-2-8(13)6-11(9)16(18)19/h2-3,6,10,12,14,17H,4-5,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol?
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol has a molecular weight of 330.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol is sourced from PubChem (CID 67336014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).