N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline

C19H23N3O3 — CID 12052631

IUPACN-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
SMILESCOc1cc(CNc2ccccc2[N+](=O)[O-])ccc1CN1CCCC1
InChIInChI=1S/C19H23N3O3/c1-25-19-12-15(8-9-16(19)14-21-10-4-5-11-21)13-20-17-6-2-3-7-18(17)22(23)24/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3
InChIKeyDDWSYDUMAYNPOL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.81
Rot. Bonds7

About N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline

N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline (PubChem CID 12052631) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
PubChem CID12052631
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline
SMILESCOc1cc(CNc2ccccc2[N+](=O)[O-])ccc1CN1CCCC1
InChIInChI=1S/C19H23N3O3/c1-25-19-12-15(8-9-16(19)14-21-10-4-5-11-21)13-20-17-6-2-3-7-18(17)22(23)24/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3
InChIKeyDDWSYDUMAYNPOL-UHFFFAOYSA-N
XLogP3.81
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.81
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

N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-nitroaniline
CID 62096511
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 12052640
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline?
The IUPAC name of N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline (CID 12052631) is N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline.
What is the SMILES notation for N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline?
The canonical SMILES for N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline is COc1cc(CNc2ccccc2[N+](=O)[O-])ccc1CN1CCCC1.
What is the InChIKey of N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline?
The InChIKey is DDWSYDUMAYNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-19-12-15(8-9-16(19)14-21-10-4-5-11-21)13-20-17-6-2-3-7-18(17)22(23)24/h2-3,6-9,12,20H,4-5,10-11,13-14H2,1H3.
What are the key properties of N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline?
N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline has a molecular weight of 341.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-nitroaniline is sourced from PubChem (CID 12052631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).