N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine

C16H23BrN2O2 — CID 103350828

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
SMILESCC1CCC(CCNCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-2-4-13(5-3-12)6-7-18-11-14-8-15(17)10-16(9-14)19(20)21/h8-10,12-13,18H,2-7,11H2,1H3
InChIKeyYMAUKURCSZDZCR-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.66
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine (PubChem CID 103350828) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
PubChem CID103350828
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
SMILESCC1CCC(CCNCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-12-2-4-13(5-3-12)6-7-18-11-14-8-15(17)10-16(9-14)19(20)21/h8-10,12-13,18H,2-7,11H2,1H3
InChIKeyYMAUKURCSZDZCR-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': 'Aliphatic_long_chain', '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

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103350810
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine (CID 103350828) is N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine is CC1CCC(CCNCc2cc(Br)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine?
The InChIKey is YMAUKURCSZDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12-2-4-13(5-3-12)6-7-18-11-14-8-15(17)10-16(9-14)19(20)21/h8-10,12-13,18H,2-7,11H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine 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]-2-(4-methylcyclohexyl)ethanamine is sourced from PubChem (CID 103350828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).