2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline

C19H23N3O3 — CID 12052626

IUPAC2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C19H23N3O3/c23-22(24)19-6-2-1-5-18(19)20-15-16-7-9-17(10-8-16)25-14-13-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-15H2
InChIKeyLKXJFQLBJVPRSC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.68
Rot. Bonds8

About 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline

2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline (PubChem CID 12052626) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
PubChem CID12052626
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C19H23N3O3/c23-22(24)19-6-2-1-5-18(19)20-15-16-7-9-17(10-8-16)25-14-13-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-15H2
InChIKeyLKXJFQLBJVPRSC-UHFFFAOYSA-N
XLogP3.68
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
CID 12052631
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
CID 62096511
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The IUPAC name of 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline (CID 12052626) is 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The canonical SMILES for 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline is O=[N+]([O-])c1ccccc1NCc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
The InChIKey is LKXJFQLBJVPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-22(24)19-6-2-1-5-18(19)20-15-16-7-9-17(10-8-16)25-14-13-21-11-3-4-12-21/h1-2,5-10,20H,3-4,11-15H2.
What are the key properties of 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline?
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline has a molecular weight of 341.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 12052626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).