N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine

C15H22N2O2 — CID 103902082

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CC2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2/c1-10-5-6-12(7-14(10)17(18)19)11(2)16-9-13-8-15(13,3)4/h5-7,11,13,16H,8-9H2,1-4H3
InChIKeyWBFTXMDZMYINBD-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.60
Rot. Bonds5

About N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine

N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine (PubChem CID 103902082) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
PubChem CID103902082
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CC2(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O2/c1-10-5-6-12(7-14(10)17(18)19)11(2)16-9-13-8-15(13,3)4/h5-7,11,13,16H,8-9H2,1-4H3
InChIKeyWBFTXMDZMYINBD-UHFFFAOYSA-N
XLogP3.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.60
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-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 63684142
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270051
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine (CID 103902082) is N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine is Cc1ccc(C(C)NCC2CC2(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The InChIKey is WBFTXMDZMYINBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-5-6-12(7-14(10)17(18)19)11(2)16-9-13-8-15(13,3)4/h5-7,11,13,16H,8-9H2,1-4H3.
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine has a molecular weight of 262.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 103902082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).