3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline

C13H18IN3O2 — CID 106493510

IUPAC3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H18IN3O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyJVLXEUXKEAOWRX-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.64
Rot. Bonds4

About 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline

3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 106493510) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID106493510
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC Name3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H18IN3O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyJVLXEUXKEAOWRX-UHFFFAOYSA-N
XLogP2.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
N-methyl-3-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642416
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79720247
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
3-ethyl-4-methoxy-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209878

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline (CID 106493510) is 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline is CN(CC1CCNCC1)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is JVLXEUXKEAOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-16(9-10-4-6-15-7-5-10)11-2-3-13(17(18)19)12(14)8-11/h2-3,8,10,15H,4-7,9H2,1H3.
What are the key properties of 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline?
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 375.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 106493510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).