4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride

C13H19Br2ClN2O — CID 45379479

IUPAC4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[14CH2]NC1CCC(O)CC1
InChIInChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/i7+2;
InChIKeyQNVKOSLOVOTXKF-ZMCFIIMUSA-N
MW416.56 g/mol
LogP3.61
Rot. Bonds3

About 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride

4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride (PubChem CID 45379479) has the molecular formula C13H19Br2ClN2O and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride
PubChem CID45379479
Molecular FormulaC13H19Br2ClN2O
Molecular Weight416.56 g/mol
Exact Mass413.96
IUPAC Name4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[14CH2]NC1CCC(O)CC1
InChIInChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/i7+2;
InChIKeyQNVKOSLOVOTXKF-ZMCFIIMUSA-N
XLogP3.61
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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]cyclohexan-1-ol nitrate
CID 11690726
3-[[(2-amino-3,5-dibromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 166221083
2-amino-5-bromo-N-(4-hydroxycyclohexyl)benzamide
CID 75465077
4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 147172398
4-(4-bromo-2,6-dimethylanilino)cyclohexan-1-ol
CID 106594315
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
CID 57347714
4-[(5-amino-3-bromo-2-pyridinyl)amino]cyclohexan-1-ol
CID 79531530
4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 176836272
2-amino-5-bromo-N-(4-hydroxycyclohexyl)pyridine-4-carboxamide
CID 114194050
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
CID 171219014
4-(4-amino-2,6-difluoroanilino)cyclohexan-1-ol
CID 54902753

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride (CID 45379479) is 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride is Cl.Nc1c(Br)cc(Br)cc1[14CH2]NC1CCC(O)CC1.
What is the InChIKey of 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride?
The InChIKey is QNVKOSLOVOTXKF-ZMCFIIMUSA-N. The full InChI is InChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/i7+2;.
What are the key properties of 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride?
4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride has a molecular weight of 416.56 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 45379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).