N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine

C16H22BrNO — CID 102896978

IUPACN-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
SMILESBrc1ccccc1CNCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H22BrNO/c17-15-6-2-1-5-13(15)11-18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-12H2
InChIKeyIVCQWAOMKPBYSD-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.03
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine

N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine (PubChem CID 102896978) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
PubChem CID102896978
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
SMILESBrc1ccccc1CNCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H22BrNO/c17-15-6-2-1-5-13(15)11-18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-12H2
InChIKeyIVCQWAOMKPBYSD-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896931
N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175
N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896721
1-(1-oxaspiro[4.5]decan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102896758
N-[(4-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896687
[3-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]phenyl]methanol
CID 107230384
N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine
CID 81102425
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 106010999
N-[(3-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897512
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine (CID 102896978) is N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine is Brc1ccccc1CNCC1CCC2(CCCC2)O1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
The InChIKey is IVCQWAOMKPBYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-15-6-2-1-5-13(15)11-18-12-14-7-10-16(19-14)8-3-4-9-16/h1-2,5-6,14,18H,3-4,7-12H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine?
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine has a molecular weight of 324.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine is sourced from PubChem (CID 102896978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).