1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol

C16H24BrNO2 — CID 61167751

IUPAC1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
SMILESCOCc1c(Br)cccc1NCC1(O)CCCCCC1
InChIInChI=1S/C16H24BrNO2/c1-20-11-13-14(17)7-6-8-15(13)18-12-16(19)9-4-2-3-5-10-16/h6-8,18-19H,2-5,9-12H2,1H3
InChIKeyKYRUBCZSJBGLGO-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.09
Rot. Bonds5

About 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol

1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol (PubChem CID 61167751) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
PubChem CID61167751
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
SMILESCOCc1c(Br)cccc1NCC1(O)CCCCCC1
InChIInChI=1S/C16H24BrNO2/c1-20-11-13-14(17)7-6-8-15(13)18-12-16(19)9-4-2-3-5-10-16/h6-8,18-19H,2-5,9-12H2,1H3
InChIKeyKYRUBCZSJBGLGO-UHFFFAOYSA-N
XLogP4.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
2-[3-bromo-2-(methoxymethyl)anilino]-N-cyclohexylacetamide
CID 61168560
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
1-[(2,3-difluoroanilino)methyl]cyclohexan-1-ol
CID 61077001
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
1-[(2-methoxyanilino)methyl]cyclobutan-1-ol
CID 131701666
1-[(2-ethylanilino)methyl]cyclohexan-1-ol
CID 60901849
2-[3-bromo-2-(methoxymethyl)anilino]-N-ethylacetamide
CID 61166790
methyl 2-bromo-3-[3-bromo-2-(methoxymethyl)anilino]propanoate
CID 103242753

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol (CID 61167751) is 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol is COCc1c(Br)cccc1NCC1(O)CCCCCC1.
What is the InChIKey of 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol?
The InChIKey is KYRUBCZSJBGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-20-11-13-14(17)7-6-8-15(13)18-12-16(19)9-4-2-3-5-10-16/h6-8,18-19H,2-5,9-12H2,1H3.
What are the key properties of 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol?
1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol has a molecular weight of 342.28 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 61167751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).