4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline

C14H20IN3O2 — CID 66065491

IUPAC4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
SMILESCC(CNc1ccc(I)cc1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C14H20IN3O2/c1-11(10-17-6-2-3-7-17)9-16-13-5-4-12(15)8-14(13)18(19)20/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyWAEZKSYIYIMNNU-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.34
Rot. Bonds6

About 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline

4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline (PubChem CID 66065491) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
PubChem CID66065491
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC Name4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
SMILESCC(CNc1ccc(I)cc1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C14H20IN3O2/c1-11(10-17-6-2-3-7-17)9-16-13-5-4-12(15)8-14(13)18(19)20/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyWAEZKSYIYIMNNU-UHFFFAOYSA-N
XLogP3.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.34
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

4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
1-cyclopropyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 115301485
N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
CID 113368842

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The IUPAC name of 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline (CID 66065491) is 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The canonical SMILES for 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline is CC(CNc1ccc(I)cc1[N+](=O)[O-])CN1CCCC1.
What is the InChIKey of 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
The InChIKey is WAEZKSYIYIMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-11(10-17-6-2-3-7-17)9-16-13-5-4-12(15)8-14(13)18(19)20/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline?
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline has a molecular weight of 389.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline is sourced from PubChem (CID 66065491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).