2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol

C18H23NO3 — CID 59712221

IUPAC2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(CC(CO)NCc2ccccc2)cc1OC
InChIInChI=1S/C18H23NO3/c1-21-17-9-8-15(11-18(17)22-2)10-16(13-20)19-12-14-6-4-3-5-7-14/h3-9,11,16,19-20H,10,12-13H2,1-2H3
InChIKeyHMQCBWVZEHKDLD-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.40
Rot. Bonds8

About 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol

2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol (PubChem CID 59712221) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
PubChem CID59712221
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(CC(CO)NCc2ccccc2)cc1OC
InChIInChI=1S/C18H23NO3/c1-21-17-9-8-15(11-18(17)22-2)10-16(13-20)19-12-14-6-4-3-5-7-14/h3-9,11,16,19-20H,10,12-13H2,1-2H3
InChIKeyHMQCBWVZEHKDLD-UHFFFAOYSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
2-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 63261455
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
(2R)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]butan-1-ol
CID 28723108
2-(benzylamino)-3-[4-(dimethylamino)phenyl]propan-1-ol
CID 66523313
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 2987379

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol?
The IUPAC name of 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol (CID 59712221) is 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol.
What is the SMILES notation for 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol?
The canonical SMILES for 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol is COc1ccc(CC(CO)NCc2ccccc2)cc1OC.
What is the InChIKey of 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol?
The InChIKey is HMQCBWVZEHKDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-17-9-8-15(11-18(17)22-2)10-16(13-20)19-12-14-6-4-3-5-7-14/h3-9,11,16,19-20H,10,12-13H2,1-2H3.
What are the key properties of 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol?
2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol has a molecular weight of 301.39 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 59712221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).