2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline

C21H27N3O2 — CID 100803010

IUPAC2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
SMILESCc1ccc(C)c(NCc2ccc(N3CCCC[C@H]3C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-8-16(2)19(12-15)22-14-18-9-10-20(21(13-18)24(25)26)23-11-5-4-6-17(23)3/h7-10,12-13,17,22H,4-6,11,14H2,1-3H3/t17-/m1/s1
InChIKeyMVRAKWWSBRUMNK-QGZVFWFLSA-N
MW353.47 g/mol
LogP5.20
Rot. Bonds5

About 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline

2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline (PubChem CID 100803010) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
PubChem CID100803010
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
SMILESCc1ccc(C)c(NCc2ccc(N3CCCC[C@H]3C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-8-16(2)19(12-15)22-14-18-9-10-20(21(13-18)24(25)26)23-11-5-4-6-17(23)3/h7-10,12-13,17,22H,4-6,11,14H2,1-3H3/t17-/m1/s1
InChIKeyMVRAKWWSBRUMNK-QGZVFWFLSA-N
XLogP5.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.20
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

N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445
1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
N-[(Z)-[2,4-bis[(2R)-2-methylpiperidin-1-yl]-5-nitrophenyl]methylideneamino]-2H-tetrazol-5-amine
CID 126341420
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
2-[(2S)-1-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperidin-2-yl]acetamide
CID 97069813

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline?
The IUPAC name of 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline (CID 100803010) is 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline.
What is the SMILES notation for 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline?
The canonical SMILES for 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline is Cc1ccc(C)c(NCc2ccc(N3CCCC[C@H]3C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline?
The InChIKey is MVRAKWWSBRUMNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-7-8-16(2)19(12-15)22-14-18-9-10-20(21(13-18)24(25)26)23-11-5-4-6-17(23)3/h7-10,12-13,17,22H,4-6,11,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline?
2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline has a molecular weight of 353.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline is sourced from PubChem (CID 100803010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).