4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline

C19H24N2O2 — CID 57089529

IUPAC4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline
SMILESCC(C)CC(Cc1ccc(N)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O2/c1-14(2)11-17(12-15-3-7-18(20)8-4-15)13-16-5-9-19(10-6-16)21(22)23/h3-10,14,17H,11-13,20H2,1-2H3
InChIKeyXSBZUHYVHABMDD-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.62
Rot. Bonds7

About 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline

4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline (PubChem CID 57089529) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline.

Molecular Properties

Compound Name4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline
PubChem CID57089529
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline
SMILESCC(C)CC(Cc1ccc(N)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24N2O2/c1-14(2)11-17(12-15-3-7-18(20)8-4-15)13-16-5-9-19(10-6-16)21(22)23/h3-10,14,17H,11-13,20H2,1-2H3
InChIKeyXSBZUHYVHABMDD-UHFFFAOYSA-N
XLogP4.62
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

methanamine;4-nitroaniline
CID 22708932
4-(2-nitropropyl)aniline
CID 14004210
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
sodium;hydride;4-nitroaniline
CID 174897540
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline?
The IUPAC name of 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline (CID 57089529) is 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline.
What is the SMILES notation for 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline?
The canonical SMILES for 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline is CC(C)CC(Cc1ccc(N)cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline?
The InChIKey is XSBZUHYVHABMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14(2)11-17(12-15-3-7-18(20)8-4-15)13-16-5-9-19(10-6-16)21(22)23/h3-10,14,17H,11-13,20H2,1-2H3.
What are the key properties of 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline?
4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline has a molecular weight of 312.41 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-[(4-nitrophenyl)methyl]pentyl]aniline is sourced from PubChem (CID 57089529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).