N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline

C14H18N4O3 — CID 83006147

IUPACN-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2nccn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(4-5-12(13)18(19)20)16-9-14-15-6-7-17(14)3/h4-8,10,16H,9H2,1-3H3
InChIKeyRTCSTIJQLONXMX-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.73
Rot. Bonds6

About N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline

N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83006147) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
PubChem CID83006147
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NCc2nccn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(4-5-12(13)18(19)20)16-9-14-15-6-7-17(14)3/h4-8,10,16H,9H2,1-3H3
InChIKeyRTCSTIJQLONXMX-UHFFFAOYSA-N
XLogP2.73
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
6-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81138648

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline (CID 83006147) is N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline is CC(C)Oc1cc(NCc2nccn2C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is RTCSTIJQLONXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(4-5-12(13)18(19)20)16-9-14-15-6-7-17(14)3/h4-8,10,16H,9H2,1-3H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline?
N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 290.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83006147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).