1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine

C14H22N2O3 — CID 115902068

IUPAC1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
SMILESCCC(NCCOC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-4-14(15-8-9-19-11(2)3)12-6-5-7-13(10-12)16(17)18/h5-7,10-11,14-15H,4,8-9H2,1-3H3
InChIKeyKESOPDIJISMWBA-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.06
Rot. Bonds8

About 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine

1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine (PubChem CID 115902068) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
PubChem CID115902068
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
SMILESCCC(NCCOC(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O3/c1-4-14(15-8-9-19-11(2)3)12-6-5-7-13(10-12)16(17)18/h5-7,10-11,14-15H,4,8-9H2,1-3H3
InChIKeyKESOPDIJISMWBA-UHFFFAOYSA-N
XLogP3.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
CID 80685457
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine (CID 115902068) is 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine is CCC(NCCOC(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine?
The InChIKey is KESOPDIJISMWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-14(15-8-9-19-11(2)3)12-6-5-7-13(10-12)16(17)18/h5-7,10-11,14-15H,4,8-9H2,1-3H3.
What are the key properties of 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine?
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine has a molecular weight of 266.34 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine is sourced from PubChem (CID 115902068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).