N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine

C15H22N2O3 — CID 103903337

IUPACN-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1(C)CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-12(13-4-3-5-14(10-13)17(18)19)16-11-15(2)6-8-20-9-7-15/h3-5,10,12,16H,6-9,11H2,1-2H3
InChIKeyCQBQYRVKLCZSMO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.06
Rot. Bonds5

About N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 103903337) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID103903337
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1(C)CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-12(13-4-3-5-14(10-13)17(18)19)16-11-15(2)6-8-20-9-7-15/h3-5,10,12,16H,6-9,11H2,1-2H3
InChIKeyCQBQYRVKLCZSMO-UHFFFAOYSA-N
XLogP3.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methyloxan-4-yl)methyl]-1-phenylethanamine
CID 103742213
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
4-[[1-(3-nitrophenyl)ethylamino]methyl]thian-4-ol
CID 111521950
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
1-(3,4-dimethylphenyl)-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 103903380
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-[2-[[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]cyclobutan-1-ol
CID 125142524
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine (CID 103903337) is N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine is CC(NCC1(C)CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is CQBQYRVKLCZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(13-4-3-5-14(10-13)17(18)19)16-11-15(2)6-8-20-9-7-15/h3-5,10,12,16H,6-9,11H2,1-2H3.
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 278.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 103903337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).