1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol

C17H29NO3 — CID 63988007

IUPAC1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccc(OCC(O)COC(C)C)c(CNC(C)C)c1
InChIInChI=1S/C17H29NO3/c1-12(2)18-9-15-8-14(5)6-7-17(15)21-11-16(19)10-20-13(3)4/h6-8,12-13,16,18-19H,9-11H2,1-5H3
InChIKeyBDVRAIMAZIZWMN-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.66
Rot. Bonds9

About 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol

1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63988007) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63988007
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCc1ccc(OCC(O)COC(C)C)c(CNC(C)C)c1
InChIInChI=1S/C17H29NO3/c1-12(2)18-9-15-8-14(5)6-7-17(15)21-11-16(19)10-20-13(3)4/h6-8,12-13,16,18-19H,9-11H2,1-5H3
InChIKeyBDVRAIMAZIZWMN-UHFFFAOYSA-N
XLogP2.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 63326742
1-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988425
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988845
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]propan-2-amine
CID 81105702
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081
N-tert-butyl-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326538
N-[[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]methyl]propan-2-amine
CID 55204171
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol (CID 63988007) is 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol is Cc1ccc(OCC(O)COC(C)C)c(CNC(C)C)c1.
What is the InChIKey of 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is BDVRAIMAZIZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-12(2)18-9-15-8-14(5)6-7-17(15)21-11-16(19)10-20-13(3)4/h6-8,12-13,16,18-19H,9-11H2,1-5H3.
What are the key properties of 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63988007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).