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

C14H20IN3O2 — CID 106643390

IUPACN-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCCN(CC1CCCNC1)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C14H20IN3O2/c1-2-17(10-11-4-3-7-16-9-11)12-5-6-14(18(19)20)13(15)8-12/h5-6,8,11,16H,2-4,7,9-10H2,1H3
InChIKeyBTPUHQDALGNGSQ-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.03
Rot. Bonds5

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

N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106643390) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106643390
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC NameN-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCCN(CC1CCCNC1)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C14H20IN3O2/c1-2-17(10-11-4-3-7-16-9-11)12-5-6-14(18(19)20)13(15)8-12/h5-6,8,11,16H,2-4,7,9-10H2,1H3
InChIKeyBTPUHQDALGNGSQ-UHFFFAOYSA-N
XLogP3.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.03
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 N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline 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

N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline
CID 106644069
N-ethyl-N-(piperidin-3-ylmethyl)aniline;hydrochloride
CID 119929267
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
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
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
5-bromo-N-ethyl-N-(piperidin-3-ylmethyl)pyridin-3-amine
CID 114194260
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106643390) is N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline is CCN(CC1CCCNC1)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is BTPUHQDALGNGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-2-17(10-11-4-3-7-16-9-11)12-5-6-14(18(19)20)13(15)8-12/h5-6,8,11,16H,2-4,7,9-10H2,1H3.
What are the key properties of N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline?
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 389.24 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106643390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).