4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

C16H25N3O2 — CID 106620616

IUPAC4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCc1ccc(N(CC(C)C)CC2CCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-12(2)10-18(11-14-5-4-8-17-14)15-7-6-13(3)9-16(15)19(20)21/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3
InChIKeyBQURXLPCFODTTB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds6

About 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline

4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106620616) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106620616
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCc1ccc(N(CC(C)C)CC2CCCN2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-12(2)10-18(11-14-5-4-8-17-14)15-7-6-13(3)9-16(15)19(20)21/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3
InChIKeyBQURXLPCFODTTB-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
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

4-methyl-2-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106620717
N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 106620644
4-methyl-N-(2-methylpropyl)-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620566
2-[4-chloro-2-nitro-N-(pyrrolidin-2-ylmethyl)anilino]ethanol
CID 106621289
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline (CID 106620616) is 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is Cc1ccc(N(CC(C)C)CC2CCCN2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is BQURXLPCFODTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)10-18(11-14-5-4-8-17-14)15-7-6-13(3)9-16(15)19(20)21/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline?
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 291.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106620616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).