N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine

C16H23BrN2O2 — CID 103350614

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-2-12-3-5-13(6-4-12)10-18-11-14-7-15(17)9-16(8-14)19(20)21/h7-9,12-13,18H,2-6,10-11H2,1H3
InChIKeyUNBVRNDITPJTQF-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.66
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine (PubChem CID 103350614) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
PubChem CID103350614
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-2-12-3-5-13(6-4-12)10-18-11-14-7-15(17)9-16(8-14)19(20)21/h7-9,12-13,18H,2-6,10-11H2,1H3
InChIKeyUNBVRNDITPJTQF-UHFFFAOYSA-N
XLogP4.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
N-[(3-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451744
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine (CID 103350614) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine is CCC1CCC(CNCc2cc(Br)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine?
The InChIKey is UNBVRNDITPJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-2-12-3-5-13(6-4-12)10-18-11-14-7-15(17)9-16(8-14)19(20)21/h7-9,12-13,18H,2-6,10-11H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine has a molecular weight of 355.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine is sourced from PubChem (CID 103350614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).