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

C15H23N3O2 — CID 106619611

IUPAC2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H23N3O2/c1-3-9-17(11-13-5-4-8-16-13)15-7-6-14(18(19)20)10-12(15)2/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyHAHADCSPGNKUFI-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.87
Rot. Bonds6

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

2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619611) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619611
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H23N3O2/c1-3-9-17(11-13-5-4-8-16-13)15-7-6-14(18(19)20)10-12(15)2/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3
InChIKeyHAHADCSPGNKUFI-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
CID 106619376
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
N-ethyl-3-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619611) is 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline is CCCN(CC1CCCN1)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is HAHADCSPGNKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-9-17(11-13-5-4-8-16-13)15-7-6-14(18(19)20)10-12(15)2/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline?
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).