N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline

C16H25N3O2 — CID 107351669

IUPACN-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
SMILESCNc1c(CN2CCC(C(C)C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12(2)13-7-9-18(10-8-13)11-14-5-4-6-15(19(20)21)16(14)17-3/h4-6,12-13,17H,7-11H2,1-3H3
InChIKeyBOCMCXHQCWHJKG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.50
Rot. Bonds5

About N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline

N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline (PubChem CID 107351669) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
PubChem CID107351669
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
SMILESCNc1c(CN2CCC(C(C)C)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12(2)13-7-9-18(10-8-13)11-14-5-4-6-15(19(20)21)16(14)17-3/h4-6,12-13,17H,7-11H2,1-3H3
InChIKeyBOCMCXHQCWHJKG-UHFFFAOYSA-N
XLogP3.50
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline?
The IUPAC name of N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline (CID 107351669) is N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline is CNc1c(CN2CCC(C(C)C)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline?
The InChIKey is BOCMCXHQCWHJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)13-7-9-18(10-8-13)11-14-5-4-6-15(19(20)21)16(14)17-3/h4-6,12-13,17H,7-11H2,1-3H3.
What are the key properties of N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline?
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline has a molecular weight of 291.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 107351669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).