N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline

C15H23N3O2 — CID 133288077

IUPACN,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
SMILESCc1cc(N(C)CC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-12-10-14(4-5-15(12)18(19)20)17(3)11-13-6-8-16(2)9-7-13/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeySDNDICFQIWBUEB-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.68
Rot. Bonds4

About N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline

N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline (PubChem CID 133288077) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
PubChem CID133288077
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
SMILESCc1cc(N(C)CC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-12-10-14(4-5-15(12)18(19)20)17(3)11-13-6-8-16(2)9-7-13/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeySDNDICFQIWBUEB-UHFFFAOYSA-N
XLogP2.68
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
4-(2-aminopropyl)-N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63793652
2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzaldehyde
CID 55171627
2-amino-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenesulfonamide
CID 79467123
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 107083460
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
CID 80748341
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline?
The IUPAC name of N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline (CID 133288077) is N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline is Cc1cc(N(C)CC2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline?
The InChIKey is SDNDICFQIWBUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-10-14(4-5-15(12)18(19)20)17(3)11-13-6-8-16(2)9-7-13/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline?
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133288077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).