N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline

C18H28BrN — CID 65010427

IUPACN-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(C)CC2(CBr)CCCCCC2)c(C)c1
InChIInChI=1S/C18H28BrN/c1-15-8-9-17(16(2)12-15)20(3)14-18(13-19)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13-14H2,1-3H3
InChIKeyHFSAECYBXLMMRC-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.48
Rot. Bonds4

About N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline

N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline (PubChem CID 65010427) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
PubChem CID65010427
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(C)CC2(CBr)CCCCCC2)c(C)c1
InChIInChI=1S/C18H28BrN/c1-15-8-9-17(16(2)12-15)20(3)14-18(13-19)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13-14H2,1-3H3
InChIKeyHFSAECYBXLMMRC-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
N-[[3-(aminomethyl)oxan-3-yl]methyl]-N,2,4-trimethylaniline
CID 63740502
N,2,4-trimethyl-N-[(4-propylpiperidin-4-yl)methyl]aniline
CID 63532345
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methylaniline
CID 65010121
2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
CID 66050873
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 65009839
1-bromo-3-(N,2,4-trimethylanilino)propan-2-ol
CID 112561545
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylbenzene
CID 66048468
3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile
CID 65003005
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061
2,2-dimethyl-6-[(N,2,4-trimethylanilino)methyl]cyclohexan-1-ol
CID 79848900
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,2-dimethylbenzene
CID 66048678

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline?
The IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline (CID 65010427) is N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline.
What is the SMILES notation for N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline?
The canonical SMILES for N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline is Cc1ccc(N(C)CC2(CBr)CCCCCC2)c(C)c1.
What is the InChIKey of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline?
The InChIKey is HFSAECYBXLMMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-15-8-9-17(16(2)12-15)20(3)14-18(13-19)10-6-4-5-7-11-18/h8-9,12H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline?
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline has a molecular weight of 338.33 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline is sourced from PubChem (CID 65010427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).