3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol

C17H29NO2 — CID 114491976

IUPAC3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-17(19,6-2)13-20-16-9-7-15(8-10-16)12-18-11-14(3)4/h7-10,14,18-19H,5-6,11-13H2,1-4H3
InChIKeyQMSQVNSRPXDYLY-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.36
Rot. Bonds9

About 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol

3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol (PubChem CID 114491976) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
PubChem CID114491976
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C17H29NO2/c1-5-17(19,6-2)13-20-16-9-7-15(8-10-16)12-18-11-14(3)4/h7-10,14,18-19H,5-6,11-13H2,1-4H3
InChIKeyQMSQVNSRPXDYLY-UHFFFAOYSA-N
XLogP3.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
2-methyl-4-[4-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 79360041
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 114492020
N-[[4-(2-ethylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473373
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
CID 104930422
N-[(4-but-2-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 55146246

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol (CID 114491976) is 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol is CCC(O)(CC)COc1ccc(CNCC(C)C)cc1.
What is the InChIKey of 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The InChIKey is QMSQVNSRPXDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-17(19,6-2)13-20-16-9-7-15(8-10-16)12-18-11-14(3)4/h7-10,14,18-19H,5-6,11-13H2,1-4H3.
What are the key properties of 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol?
3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol has a molecular weight of 279.42 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114491976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).