4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate

C13H18Br2N3O4- — CID 11690726

IUPAC4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate
SMILESNc1c(Br)cc(Br)cc1CNC1CCC(O)CC1.O=[N+]([O-])[O-]
InChIInChI=1S/C13H18Br2N2O.NO3/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;2-1(3)4/h5-6,10-11,17-18H,1-4,7,16H2;/q;-1
InChIKeyPZPQWESPJDNQLC-UHFFFAOYSA-N
MW440.11 g/mol
LogP2.95
Rot. Bonds3

About 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate

4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate (PubChem CID 11690726) has the molecular formula C13H18Br2N3O4- and a molecular weight of 440.11 g/mol. Its IUPAC name is 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate.

Molecular Properties

Compound Name4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate
PubChem CID11690726
Molecular FormulaC13H18Br2N3O4-
Molecular Weight440.11 g/mol
Exact Mass437.97
IUPAC Name4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate
SMILESNc1c(Br)cc(Br)cc1CNC1CCC(O)CC1.O=[N+]([O-])[O-]
InChIInChI=1S/C13H18Br2N2O.NO3/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;2-1(3)4/h5-6,10-11,17-18H,1-4,7,16H2;/q;-1
InChIKeyPZPQWESPJDNQLC-UHFFFAOYSA-N
XLogP2.95
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.11
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
CID 153427955
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
CID 57347714
4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
CID 169352114
[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate
CID 132520170
4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 147172398
N-[4-bromo-2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]acetamide
CID 163885708
4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride
CID 45379479
4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 176836272
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342404
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate?
The IUPAC name of 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate (CID 11690726) is 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate.
What is the SMILES notation for 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate?
The canonical SMILES for 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate is Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1.O=[N+]([O-])[O-].
What is the InChIKey of 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate?
The InChIKey is PZPQWESPJDNQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O.NO3/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;2-1(3)4/h5-6,10-11,17-18H,1-4,7,16H2;/q;-1.
What are the key properties of 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate?
4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate has a molecular weight of 440.11 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate is sourced from PubChem (CID 11690726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).