2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline

C15H22IN3O2 — CID 106643018

IUPAC2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C15H22IN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyJDPKQHHRINZLAO-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.41
Rot. Bonds5

About 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline

2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline (PubChem CID 106643018) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
PubChem CID106643018
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Name2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C15H22IN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyJDPKQHHRINZLAO-UHFFFAOYSA-N
XLogP3.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.41
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'}

Analyze 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643084
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-3-amine
CID 106643092
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 106643102
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 106643160
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline (CID 106643018) is 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline is CC(C)N(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is JDPKQHHRINZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-6-5-13(19(20)21)8-14(15)16/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 403.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 106643018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).