N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

C17H27NO3 — CID 54847592

IUPACN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCCCOc1c(CNCC2CCCO2)cccc1OC
InChIInChI=1S/C17H27NO3/c1-3-4-10-21-17-14(7-5-9-16(17)19-2)12-18-13-15-8-6-11-20-15/h5,7,9,15,18H,3-4,6,8,10-13H2,1-2H3
InChIKeyQLJNORPZDCYPTR-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.14
Rot. Bonds9

About N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 54847592) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID54847592
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCCCOc1c(CNCC2CCCO2)cccc1OC
InChIInChI=1S/C17H27NO3/c1-3-4-10-21-17-14(7-5-9-16(17)19-2)12-18-13-15-8-6-11-20-15/h5,7,9,15,18H,3-4,6,8,10-13H2,1-2H3
InChIKeyQLJNORPZDCYPTR-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7248431
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]heptan-1-amine
CID 54847644
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290269
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
1-cyclohexyl-N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804284
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4716086
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187873
N-[[3-methoxy-2-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43591779
N-[[3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 54850191
4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
CID 2923735
[3-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 65158689

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 54847592) is N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is CCCCOc1c(CNCC2CCCO2)cccc1OC.
What is the InChIKey of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is QLJNORPZDCYPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-4-10-21-17-14(7-5-9-16(17)19-2)12-18-13-15-8-6-11-20-15/h5,7,9,15,18H,3-4,6,8,10-13H2,1-2H3.
What are the key properties of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 293.41 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 54847592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).