1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol

C21H29NO3 — CID 113235681

IUPAC1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CNCc1ccc(OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-17(2)12-22-13-18-8-10-21(11-9-18)25-16-20(23)15-24-14-19-6-4-3-5-7-19/h3-11,17,20,22-23H,12-16H2,1-2H3
InChIKeyHUJKXVHSHFEOBJ-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.39
Rot. Bonds11

About 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol

1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol (PubChem CID 113235681) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol
PubChem CID113235681
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CNCc1ccc(OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C21H29NO3/c1-17(2)12-22-13-18-8-10-21(11-9-18)25-16-20(23)15-24-14-19-6-4-3-5-7-19/h3-11,17,20,22-23H,12-16H2,1-2H3
InChIKeyHUJKXVHSHFEOBJ-UHFFFAOYSA-N
XLogP3.39
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
3-[4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850377
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1-methoxy-3-[3-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 63928987
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol (CID 113235681) is 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol is CC(C)CNCc1ccc(OCC(O)COCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol?
The InChIKey is HUJKXVHSHFEOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-17(2)12-22-13-18-8-10-21(11-9-18)25-16-20(23)15-24-14-19-6-4-3-5-7-19/h3-11,17,20,22-23H,12-16H2,1-2H3.
What are the key properties of 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol?
1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropylamino)methyl]phenoxy]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 113235681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).