2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine

C16H24N2O3 — CID 66045430

IUPAC2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESC=C(CC)COc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-6-12(2)11-21-15-9-13(10-17-16(3,4)5)7-8-14(15)18(19)20/h7-9,17H,2,6,10-11H2,1,3-5H3
InChIKeyIQHPUDHYFCTHMS-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.83
Rot. Bonds7

About 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine

2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine (PubChem CID 66045430) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
PubChem CID66045430
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
SMILESC=C(CC)COc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-6-12(2)11-21-15-9-13(10-17-16(3,4)5)7-8-14(15)18(19)20/h7-9,17H,2,6,10-11H2,1,3-5H3
InChIKeyIQHPUDHYFCTHMS-UHFFFAOYSA-N
XLogP3.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.83
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'}

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Related Compounds

2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755
N-[[3-chloro-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 66044236
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 55041393
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
N-[[3-(2-bromoprop-2-enoxy)-4-nitrophenyl]methyl]-2-methoxyethanamine
CID 63060469
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[[3-(3-methylsulfonylpropoxy)-4-nitrophenyl]methyl]ethanamine
CID 63191055
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine (CID 66045430) is 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine is C=C(CC)COc1cc(CNC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine?
The InChIKey is IQHPUDHYFCTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-6-12(2)11-21-15-9-13(10-17-16(3,4)5)7-8-14(15)18(19)20/h7-9,17H,2,6,10-11H2,1,3-5H3.
What are the key properties of 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine?
2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine has a molecular weight of 292.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine is sourced from PubChem (CID 66045430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).