bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline

C34H39BrN2 — CID 163807814

IUPACbromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline
SMILESC1=CCC/C=C\CC1.CBr.CN(c1ccccc1)c1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H13N.C12H11N.C8H12.CH3Br/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-8-7-5-3-1;1-2/h2-11H,1H3;1-10,13H;1-2,7-8H,3-6H2;1H3/b;;2-1-,8-7?;
InChIKeyNKOOMXUNEHGTFN-HAUGUIAFSA-N
MW555.60 g/mol
LogP10.57
Rot. Bonds4

About bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline

bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline (PubChem CID 163807814) has the molecular formula C34H39BrN2 and a molecular weight of 555.60 g/mol. Its IUPAC name is bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline.

Molecular Properties

Compound Namebromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline
PubChem CID163807814
Molecular FormulaC34H39BrN2
Molecular Weight555.60 g/mol
Exact Mass554.23
IUPAC Namebromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline
SMILESC1=CCC/C=C\CC1.CBr.CN(c1ccccc1)c1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H13N.C12H11N.C8H12.CH3Br/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-8-7-5-3-1;1-2/h2-11H,1H3;1-10,13H;1-2,7-8H,3-6H2;1H3/b;;2-1-,8-7?;
InChIKeyNKOOMXUNEHGTFN-HAUGUIAFSA-N
XLogP10.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-1,3-diene;N-methyl-N-phenylaniline
CID 163291837
4-(4-anilino-N-methylanilino)phenol
CID 143031995
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CID 159044802
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
ethene;N-methyl-N-phenylaniline
CID 144541479
1-N,4-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 57314003
4-[4-(N-methylanilino)phenyl]-N,3-diphenylaniline
CID 150794523
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
azane;N-phenylaniline
CID 67074378
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767

Frequently Asked Questions

What is the IUPAC name of bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline?
The IUPAC name of bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline (CID 163807814) is bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline.
What is the SMILES notation for bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline?
The canonical SMILES for bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline is C1=CCC/C=C\CC1.CBr.CN(c1ccccc1)c1ccccc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline?
The InChIKey is NKOOMXUNEHGTFN-HAUGUIAFSA-N. The full InChI is InChI=1S/C13H13N.C12H11N.C8H12.CH3Br/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-6-8-7-5-3-1;1-2/h2-11H,1H3;1-10,13H;1-2,7-8H,3-6H2;1H3/b;;2-1-,8-7?;.
What are the key properties of bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline?
bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline has a molecular weight of 555.60 g/mol, XLogP of 10.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;(5Z)-cycloocta-1,5-diene;N-methyl-N-phenylaniline;N-phenylaniline is sourced from PubChem (CID 163807814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).