5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline

C15H22ClN3O2 — CID 106643084

IUPAC5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CCCNC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22ClN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-8-13(16)5-6-14(15)19(20)21/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyWTABMKQFJGBTAM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.46
Rot. Bonds5

About 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline

5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline (PubChem CID 106643084) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
PubChem CID106643084
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(CC1CCCNC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22ClN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-8-13(16)5-6-14(15)19(20)21/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3
InChIKeyWTABMKQFJGBTAM-UHFFFAOYSA-N
XLogP3.46
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-3-amine
CID 106643092
3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 106643160
5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 106643102
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline (CID 106643084) is 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline is CC(C)N(CC1CCCNC1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is WTABMKQFJGBTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11(2)18(10-12-4-3-7-17-9-12)15-8-13(16)5-6-14(15)19(20)21/h5-6,8,11-12,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline?
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 311.81 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 106643084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).