cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine

C16H24N2O4 — CID 792195

IUPACcis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCOc1cc(CN[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H24N2O4/c1-11-6-4-5-7-13(11)17-10-12-8-15(21-2)16(22-3)9-14(12)18(19)20/h8-9,11,13,17H,4-7,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyNCSJCDQLPKXYEU-WCQYABFASA-N
MW308.38 g/mol
LogP3.28
Rot. Bonds6

About cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine

cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine (PubChem CID 792195) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
PubChem CID792195
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namecis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
SMILESCOc1cc(CN[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H24N2O4/c1-11-6-4-5-7-13(11)17-10-12-8-15(21-2)16(22-3)9-14(12)18(19)20/h8-9,11,13,17H,4-7,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyNCSJCDQLPKXYEU-WCQYABFASA-N
XLogP3.28
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
cis-(1R,2S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 743571
N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
CID 119122243
N-[(2,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine
CID 2852810
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 170334501
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
2-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]cyclohexan-1-ol
CID 60889351
(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 11904817
N-[(4-methoxy-3-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908275

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine (CID 792195) is cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine is COc1cc(CN[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
The InChIKey is NCSJCDQLPKXYEU-WCQYABFASA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11-6-4-5-7-13(11)17-10-12-8-15(21-2)16(22-3)9-14(12)18(19)20/h8-9,11,13,17H,4-7,10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine?
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine has a molecular weight of 308.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 792195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).