1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

C18H29NO4 — CID 24713066

IUPAC1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H29NO4/c1-6-7-23-13-16(20)12-19(14(2)3)11-15-8-17(21-4)10-18(9-15)22-5/h6,8-10,14,16,20H,1,7,11-13H2,2-5H3
InChIKeyCBTUVHKZYDMQBS-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.48
Rot. Bonds11

About 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 24713066) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID24713066
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H29NO4/c1-6-7-23-13-16(20)12-19(14(2)3)11-15-8-17(21-4)10-18(9-15)22-5/h6,8-10,14,16,20H,1,7,11-13H2,2-5H3
InChIKeyCBTUVHKZYDMQBS-UHFFFAOYSA-N
XLogP2.48
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46006728
(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93162198
(2S)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224435
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93160945
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93217225
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732505
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 24713066) is 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1cc(OC)cc(OC)c1)C(C)C.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is CBTUVHKZYDMQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-7-23-13-16(20)12-19(14(2)3)11-15-8-17(21-4)10-18(9-15)22-5/h6,8-10,14,16,20H,1,7,11-13H2,2-5H3.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 24713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).