N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine

C22H32BrNO — CID 166383497

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
SMILESCc1ccc(CN(CC2CCCC3(CC3)C2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C22H32BrNO/c1-17-6-7-19(21(23)12-17)15-24(16-20-5-3-11-25-20)14-18-4-2-8-22(13-18)9-10-22/h6-7,12,18,20H,2-5,8-11,13-16H2,1H3
InChIKeyKGELIGXCVJKFCP-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.71
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine (PubChem CID 166383497) has the molecular formula C22H32BrNO and a molecular weight of 406.41 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
PubChem CID166383497
Molecular FormulaC22H32BrNO
Molecular Weight406.41 g/mol
Exact Mass405.17
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
SMILESCc1ccc(CN(CC2CCCC3(CC3)C2)CC2CCCO2)c(Br)c1
InChIInChI=1S/C22H32BrNO/c1-17-6-7-19(21(23)12-17)15-24(16-20-5-3-11-25-20)14-18-4-2-8-22(13-18)9-10-22/h6-7,12,18,20H,2-5,8-11,13-16H2,1H3
InChIKeyKGELIGXCVJKFCP-UHFFFAOYSA-N
XLogP5.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine 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

N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383410
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383445
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167942623
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)-N-(oxolan-2-ylmethyl)methanamine
CID 46962832
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354
3-[[(2,5-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylchromen-4-one
CID 16673234
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115556603

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine (CID 166383497) is N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine is Cc1ccc(CN(CC2CCCC3(CC3)C2)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine?
The InChIKey is KGELIGXCVJKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO/c1-17-6-7-19(21(23)12-17)15-24(16-20-5-3-11-25-20)14-18-4-2-8-22(13-18)9-10-22/h6-7,12,18,20H,2-5,8-11,13-16H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine has a molecular weight of 406.41 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine is sourced from PubChem (CID 166383497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).