N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline

C15H20IN3O2 — CID 106640984

IUPACN-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(I)c1
InChIInChI=1S/C15H20IN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2
InChIKeyKLHYHHJZOVGENZ-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.31
Rot. Bonds5

About N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline

N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106640984) has the molecular formula C15H20IN3O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106640984
Molecular FormulaC15H20IN3O2
Molecular Weight401.25 g/mol
Exact Mass401.06
IUPAC NameN-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(I)c1
InChIInChI=1S/C15H20IN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2
InChIKeyKLHYHHJZOVGENZ-UHFFFAOYSA-N
XLogP3.31
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.31
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

2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
N-cyclopropyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106600259
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
4-nitro-2-(piperidin-2-ylmethyl)phenol
CID 117344884
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641053
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106640984) is N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(I)c1.
What is the InChIKey of N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is KLHYHHJZOVGENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2.
What are the key properties of N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline?
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 401.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106640984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).