5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine

C17H26N2O2 — CID 43710039

IUPAC5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H26N2O2/c1-12(2)16-8-7-13(3)9-17(16)18-11-14-5-4-6-15(10-14)19(20)21/h4-6,10,12-13,16-18H,7-9,11H2,1-3H3
InChIKeyCFABQEJIAYSMIK-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.15
Rot. Bonds5

About 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine

5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine (PubChem CID 43710039) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
PubChem CID43710039
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H26N2O2/c1-12(2)16-8-7-13(3)9-17(16)18-11-14-5-4-6-15(10-14)19(20)21/h4-6,10,12-13,16-18H,7-9,11H2,1-3H3
InChIKeyCFABQEJIAYSMIK-UHFFFAOYSA-N
XLogP4.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.15
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

N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
5-methyl-2-propan-2-yl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 43080707
2-fluoro-N-(5-methyl-2-propan-2-ylcyclohexyl)-5-nitroaniline
CID 43719065
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 60960720

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine (CID 43710039) is 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine is CC1CCC(C(C)C)C(NCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is CFABQEJIAYSMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)16-8-7-13(3)9-17(16)18-11-14-5-4-6-15(10-14)19(20)21/h4-6,10,12-13,16-18H,7-9,11H2,1-3H3.
What are the key properties of 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine?
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 43710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).