1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

C21H31NO4 — CID 42682220

IUPAC1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOCCCN(Cc1cc(C)ccc1C)CC(O)COCc1ccco1
InChIInChI=1S/C21H31NO4/c1-17-7-8-18(2)19(12-17)13-22(9-5-10-24-3)14-20(23)15-25-16-21-6-4-11-26-21/h4,6-8,11-12,20,23H,5,9-10,13-16H2,1-3H3
InChIKeyRJZPZDTTZWYKOH-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.31
Rot. Bonds12

About 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 42682220) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID42682220
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOCCCN(Cc1cc(C)ccc1C)CC(O)COCc1ccco1
InChIInChI=1S/C21H31NO4/c1-17-7-8-18(2)19(12-17)13-22(9-5-10-24-3)14-20(23)15-25-16-21-6-4-11-26-21/h4,6-8,11-12,20,23H,5,9-10,13-16H2,1-3H3
InChIKeyRJZPZDTTZWYKOH-UHFFFAOYSA-N
XLogP3.31
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164737
(2S)-1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160750
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 42682221
1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682208
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93146968
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 24713597
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161562
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-propylamino]propan-2-ol
CID 93163051
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218
(2S)-1-[(2,4-dimethylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162329

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 42682220) is 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is COCCCN(Cc1cc(C)ccc1C)CC(O)COCc1ccco1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is RJZPZDTTZWYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-17-7-8-18(2)19(12-17)13-22(9-5-10-24-3)14-20(23)15-25-16-21-6-4-11-26-21/h4,6-8,11-12,20,23H,5,9-10,13-16H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 361.48 g/mol, XLogP of 3.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 42682220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).