1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane

C62H97BrN2O3 — CID 159316713

IUPAC1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane
SMILESCC(C)c1cc(Br)cc(C(C)C)c1.CC(C)c1cc(O)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CN.C[N+](=O)[O-]
InChIInChI=1S/C12H17Br.C12H18O.3C12H18.CH3NO2.CH5N/c2*1-8(2)10-5-11(9(3)4)7-12(13)6-10;3*1-9(2)11-6-5-7-12(8-11)10(3)4;1-2(3)4;1-2/h5-9H,1-4H3;5-9,13H,1-4H3;3*5-10H,1-4H3;1H3;2H2,1H3
InChIKeyLDFPVUKKXHGHNB-UHFFFAOYSA-N
MW998.37 g/mol
LogP19.60
Rot. Bonds10

About 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane

1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane (PubChem CID 159316713) has the molecular formula C62H97BrN2O3 and a molecular weight of 998.37 g/mol. Its IUPAC name is 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane.

Molecular Properties

Compound Name1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane
PubChem CID159316713
Molecular FormulaC62H97BrN2O3
Molecular Weight998.37 g/mol
Exact Mass996.67
IUPAC Name1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane
SMILESCC(C)c1cc(Br)cc(C(C)C)c1.CC(C)c1cc(O)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CN.C[N+](=O)[O-]
InChIInChI=1S/C12H17Br.C12H18O.3C12H18.CH3NO2.CH5N/c2*1-8(2)10-5-11(9(3)4)7-12(13)6-10;3*1-9(2)11-6-5-7-12(8-11)10(3)4;1-2(3)4;1-2/h5-9H,1-4H3;5-9,13H,1-4H3;3*5-10H,1-4H3;1H3;2H2,1H3
InChIKeyLDFPVUKKXHGHNB-UHFFFAOYSA-N
XLogP19.60
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.37
LogP ≤ 519.60
H-Bond Donors ≤ 52
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'}

Analyze 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-5-propan-2-ylphenyl)ethanamine;hydrochloride
CID 137347003
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-[(1S,2S)-1-hydroxy-2-nitropropyl]phenol
CID 131629270
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
2-methyl-1-(3-propan-2-ylphenyl)propan-1-ol
CID 22486943
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
CID 160659655
1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium
CID 159801883

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane?
The IUPAC name of 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane (CID 159316713) is 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane.
What is the SMILES notation for 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane?
The canonical SMILES for 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane is CC(C)c1cc(Br)cc(C(C)C)c1.CC(C)c1cc(O)cc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(C)C)c1.CN.C[N+](=O)[O-].
What is the InChIKey of 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane?
The InChIKey is LDFPVUKKXHGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br.C12H18O.3C12H18.CH3NO2.CH5N/c2*1-8(2)10-5-11(9(3)4)7-12(13)6-10;3*1-9(2)11-6-5-7-12(8-11)10(3)4;1-2(3)4;1-2/h5-9H,1-4H3;5-9,13H,1-4H3;3*5-10H,1-4H3;1H3;2H2,1H3.
What are the key properties of 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane?
1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane has a molecular weight of 998.37 g/mol, XLogP of 19.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-di(propan-2-yl)benzene;tris(1,3-di(propan-2-yl)benzene);3,5-di(propan-2-yl)phenol;methanamine;nitromethane is sourced from PubChem (CID 159316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).