N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine

C14H20N2O3 — CID 65163634

IUPACN-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNCCCC1CCCO1
InChIInChI=1S/C14H20N2O3/c17-16(18)14-8-2-1-5-12(14)11-15-9-3-6-13-7-4-10-19-13/h1-2,5,8,13,15H,3-4,6-7,9-11H2
InChIKeyWWFZYYLBDSQBAB-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.64
Rot. Bonds7

About N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine

N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine (PubChem CID 65163634) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
PubChem CID65163634
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
SMILESO=[N+]([O-])c1ccccc1CNCCCC1CCCO1
InChIInChI=1S/C14H20N2O3/c17-16(18)14-8-2-1-5-12(14)11-15-9-3-6-13-7-4-10-19-13/h1-2,5,8,13,15H,3-4,6-7,9-11H2
InChIKeyWWFZYYLBDSQBAB-UHFFFAOYSA-N
XLogP2.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.64
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

N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61040207
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
3-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 65164038
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine (CID 65163634) is N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine is O=[N+]([O-])c1ccccc1CNCCCC1CCCO1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is WWFZYYLBDSQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-16(18)14-8-2-1-5-12(14)11-15-9-3-6-13-7-4-10-19-13/h1-2,5,8,13,15H,3-4,6-7,9-11H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine?
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 264.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 65163634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).