N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine

C16H18N2O3 — CID 61030640

IUPACN-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-2-11-17-12-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18(19)20/h3-10,17H,2,11-12H2,1H3
InChIKeyGHUMSHHAWCEHHL-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.89
Rot. Bonds7

About N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine

N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 61030640) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine
PubChem CID61030640
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-2-11-17-12-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18(19)20/h3-10,17H,2,11-12H2,1H3
InChIKeyGHUMSHHAWCEHHL-UHFFFAOYSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.89
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'}

Analyze N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
N-benzylpropan-1-amine;nitromethane
CID 90801656
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
[4-(2-nitrophenoxy)phenyl]phosphonic acid
CID 18506154
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
CID 63942526

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine (CID 61030640) is N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is GHUMSHHAWCEHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-11-17-12-13-7-9-14(10-8-13)21-16-6-4-3-5-15(16)18(19)20/h3-10,17H,2,11-12H2,1H3.
What are the key properties of N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine?
N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 286.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-nitrophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 61030640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).