2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine

C16H22N2O3 — CID 104805010

IUPAC2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCCOc1ccc([N+](=O)[O-])cc1CNC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-5-6-7-10-21-15-9-8-14(18(19)20)11-13(15)12-17-16(2,3)4/h8-9,11,17H,7,10,12H2,1-4H3
InChIKeyYSIQVOWCQSIHJG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine

2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine (PubChem CID 104805010) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
PubChem CID104805010
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCCOc1ccc([N+](=O)[O-])cc1CNC(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-5-6-7-10-21-15-9-8-14(18(19)20)11-13(15)12-17-16(2,3)4/h8-9,11,17H,7,10,12H2,1-4H3
InChIKeyYSIQVOWCQSIHJG-UHFFFAOYSA-N
XLogP3.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.28
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-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
N-[(2-butan-2-yloxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63056082
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine (CID 104805010) is 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine is CC#CCCOc1ccc([N+](=O)[O-])cc1CNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The InChIKey is YSIQVOWCQSIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-6-7-10-21-15-9-8-14(18(19)20)11-13(15)12-17-16(2,3)4/h8-9,11,17H,7,10,12H2,1-4H3.
What are the key properties of 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine has a molecular weight of 290.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 104805010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).