(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine

C15H19Br2N5O2 — CID 90242359

IUPAC(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
SMILESCC(C)n1c(N2CCC[C@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C15H19Br2N5O2/c1-8(2)21-11-6-10(16)12(17)14(22(23)24)13(11)19-15(21)20-5-3-4-9(18)7-20/h6,8-9H,3-5,7,18H2,1-2H3/t9-/m0/s1
InChIKeyVGSFXLOOCLYWJD-VIFPVBQESA-N
MW461.16 g/mol
LogP3.98
Rot. Bonds3

About (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine

(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine (PubChem CID 90242359) has the molecular formula C15H19Br2N5O2 and a molecular weight of 461.16 g/mol. Its IUPAC name is (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
PubChem CID90242359
Molecular FormulaC15H19Br2N5O2
Molecular Weight461.16 g/mol
Exact Mass458.99
IUPAC Name(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
SMILESCC(C)n1c(N2CCC[C@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C15H19Br2N5O2/c1-8(2)21-11-6-10(16)12(17)14(22(23)24)13(11)19-15(21)20-5-3-4-9(18)7-20/h6,8-9H,3-5,7,18H2,1-2H3/t9-/m0/s1
InChIKeyVGSFXLOOCLYWJD-VIFPVBQESA-N
XLogP3.98
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.16
LogP ≤ 53.98
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

1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
(3R)-1-[5,6-dibromo-1-(cyclopropylmethyl)-4-nitrobenzimidazol-2-yl]piperidin-3-amine
CID 135144740
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
1-(5,6-dichloro-1-ethyl-4-nitrobenzimidazol-2-yl)piperidin-3-amine
CID 162138792
5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 118524570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine?
The IUPAC name of (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine (CID 90242359) is (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine.
What is the SMILES notation for (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine?
The canonical SMILES for (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine is CC(C)n1c(N2CCC[C@H](N)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine?
The InChIKey is VGSFXLOOCLYWJD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19Br2N5O2/c1-8(2)21-11-6-10(16)12(17)14(22(23)24)13(11)19-15(21)20-5-3-4-9(18)7-20/h6,8-9H,3-5,7,18H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine?
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine has a molecular weight of 461.16 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine is sourced from PubChem (CID 90242359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).