2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine

C17H26N2O2 — CID 103114591

IUPAC2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
SMILESCc1c(CNC2CCC(C)(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O2/c1-12-10-17(3,4)9-8-15(12)18-11-14-6-5-7-16(13(14)2)19(20)21/h5-7,12,15,18H,8-11H2,1-4H3
InChIKeyHJCAKHVCMNHNTN-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.21
Rot. Bonds4

About 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine

2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine (PubChem CID 103114591) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
PubChem CID103114591
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
SMILESCc1c(CNC2CCC(C)(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N2O2/c1-12-10-17(3,4)9-8-15(12)18-11-14-6-5-7-16(13(14)2)19(20)21/h5-7,12,15,18H,8-11H2,1-4H3
InChIKeyHJCAKHVCMNHNTN-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.21
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

1,3-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine
CID 114503511
2,4,4-trimethyl-N-[(2-methylphenyl)methyl]cyclohexan-1-amine
CID 81321590
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
2,2,5,5-tetramethyl-N-[(2-methyl-3-nitrophenyl)methyl]oxolan-3-amine
CID 104927068
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
4-[(2-methyl-3-nitrophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 103114941
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2,4,4-trimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 81321644
2,4,4-trimethyl-N-[(3-methyl-4-pyridinyl)methyl]cyclohexan-1-amine
CID 114698950

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine?
The IUPAC name of 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine (CID 103114591) is 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine is Cc1c(CNC2CCC(C)(C)CC2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine?
The InChIKey is HJCAKHVCMNHNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-10-17(3,4)9-8-15(12)18-11-14-6-5-7-16(13(14)2)19(20)21/h5-7,12,15,18H,8-11H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine?
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 103114591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).