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

C14H20N2O2 — CID 103716993

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1CC1(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-10(15-9-12-8-14(12,2)3)11-5-4-6-13(7-11)16(17)18/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyRDRGNLQUMPXULT-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.29
Rot. Bonds5

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

N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 103716993) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID103716993
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1CC1(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-10(15-9-12-8-14(12,2)3)11-5-4-6-13(7-11)16(17)18/h4-7,10,12,15H,8-9H2,1-3H3
InChIKeyRDRGNLQUMPXULT-UHFFFAOYSA-N
XLogP3.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.29
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-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 82835445
2-cyclopropyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115667947
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[3-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]phenyl]acetamide
CID 103902115
[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol
CID 111521950
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine (CID 103716993) is N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine is CC(NCC1CC1(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is RDRGNLQUMPXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(15-9-12-8-14(12,2)3)11-5-4-6-13(7-11)16(17)18/h4-7,10,12,15H,8-9H2,1-3H3.
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 248.33 g/mol, XLogP of 3.29, 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-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 103716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).