N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine

C18H27NO — CID 102896721

IUPACN-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
SMILESCc1ccc(CNCC2CCC3(CCCCC3)O2)cc1
InChIInChI=1S/C18H27NO/c1-15-5-7-16(8-6-15)13-19-14-17-9-12-18(20-17)10-3-2-4-11-18/h5-8,17,19H,2-4,9-14H2,1H3
InChIKeyKMMSSCCWUMAGMJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.97
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine

N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine (PubChem CID 102896721) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
PubChem CID102896721
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
SMILESCc1ccc(CNCC2CCC3(CCCCC3)O2)cc1
InChIInChI=1S/C18H27NO/c1-15-5-7-16(8-6-15)13-19-14-17-9-12-18(20-17)10-3-2-4-11-18/h5-8,17,19H,2-4,9-14H2,1H3
InChIKeyKMMSSCCWUMAGMJ-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896687
1-(1-oxaspiro[4.5]decan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102896758
N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896886
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
N-[(2-methoxy-4-pyridinyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897255
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 106010999
[3-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]phenyl]methanol
CID 107230384
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 106398433
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896978
2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine (CID 102896721) is N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine is Cc1ccc(CNCC2CCC3(CCCCC3)O2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The InChIKey is KMMSSCCWUMAGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-15-5-7-16(8-6-15)13-19-14-17-9-12-18(20-17)10-3-2-4-11-18/h5-8,17,19H,2-4,9-14H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine has a molecular weight of 273.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine is sourced from PubChem (CID 102896721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).