1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene

C21H27NO2 — CID 159565543

IUPAC1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
SMILESCC(C)Cc1cccc(CC(C)C)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27NO2/c1-15(2)12-17-9-7-10-18(13-16(3)4)20(17)14-19-8-5-6-11-21(19)22(23)24/h5-11,15-16H,12-14H2,1-4H3
InChIKeyOIZVISLVCHQEPU-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.58
Rot. Bonds7

About 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene

1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene (PubChem CID 159565543) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
PubChem CID159565543
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
SMILESCC(C)Cc1cccc(CC(C)C)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27NO2/c1-15(2)12-17-9-7-10-18(13-16(3)4)20(17)14-19-8-5-6-11-21(19)22(23)24/h5-11,15-16H,12-14H2,1-4H3
InChIKeyOIZVISLVCHQEPU-UHFFFAOYSA-N
XLogP5.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one
CID 110172371
1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
CID 158941900
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 54891644

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene?
The IUPAC name of 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene (CID 159565543) is 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene?
The canonical SMILES for 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene is CC(C)Cc1cccc(CC(C)C)c1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene?
The InChIKey is OIZVISLVCHQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-15(2)12-17-9-7-10-18(13-16(3)4)20(17)14-19-8-5-6-11-21(19)22(23)24/h5-11,15-16H,12-14H2,1-4H3.
What are the key properties of 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene?
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene has a molecular weight of 325.45 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene is sourced from PubChem (CID 159565543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).