N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine

C13H16N2O3 — CID 116643816

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-3-4-5-6-14-10-11-7-12(15(16)17)9-13(8-11)18-2/h7-9,14H,5-6,10H2,1-2H3
InChIKeyTWQLMTQPSDVDTI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds6

About N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine

N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine (PubChem CID 116643816) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
PubChem CID116643816
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-3-4-5-6-14-10-11-7-12(15(16)17)9-13(8-11)18-2/h7-9,14H,5-6,10H2,1-2H3
InChIKeyTWQLMTQPSDVDTI-UHFFFAOYSA-N
XLogP2.11
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine (CID 116643816) is N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine?
The InChIKey is TWQLMTQPSDVDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-4-5-6-14-10-11-7-12(15(16)17)9-13(8-11)18-2/h7-9,14H,5-6,10H2,1-2H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine has a molecular weight of 248.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 116643816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).