N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine

C13H18N2O3 — CID 60881068

IUPACN-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCOc1ccc(CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-7-18-13-6-5-11(9-14-10(2)3)8-12(13)15(16)17/h4-6,8,10,14H,1,7,9H2,2-3H3
InChIKeyYXXOBHSPLNXXOK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.66
Rot. Bonds7

About N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine

N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine (PubChem CID 60881068) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
PubChem CID60881068
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCOc1ccc(CNC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-7-18-13-6-5-11(9-14-10(2)3)8-12(13)15(16)17/h4-6,8,10,14H,1,7,9H2,2-3H3
InChIKeyYXXOBHSPLNXXOK-UHFFFAOYSA-N
XLogP2.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-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-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
N-[(4-cyclohex-2-en-1-yloxy-3-nitrophenyl)methyl]propan-2-amine
CID 114619650
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine (CID 60881068) is N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine is C=CCOc1ccc(CNC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
The InChIKey is YXXOBHSPLNXXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-7-18-13-6-5-11(9-14-10(2)3)8-12(13)15(16)17/h4-6,8,10,14H,1,7,9H2,2-3H3.
What are the key properties of N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine?
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine has a molecular weight of 250.30 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 60881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).