1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol

C16H23NO2 — CID 42837648

IUPAC1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C16H23NO2/c1-4-16(2,18)12-17(14-8-9-14)11-13-6-5-7-15(10-13)19-3/h4-7,10,14,18H,1,8-9,11-12H2,2-3H3
InChIKeyUMRCMRMIAQPPQL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.60
Rot. Bonds7

About 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol

1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol (PubChem CID 42837648) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol
PubChem CID42837648
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1cccc(OC)c1)C1CC1
InChIInChI=1S/C16H23NO2/c1-4-16(2,18)12-17(14-8-9-14)11-13-6-5-7-15(10-13)19-3/h4-7,10,14,18H,1,8-9,11-12H2,2-3H3
InChIKeyUMRCMRMIAQPPQL-UHFFFAOYSA-N
XLogP2.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol
CID 42837646
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
4-[(3-methoxyphenyl)methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cyclohexan-1-ol
CID 75496937
N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
CID 63386912
2-[(3-methoxyphenyl)methyl]-2-methylbut-3-en-1-ol
CID 102641849
4-[(3-methoxyphenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 110929708
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylbutan-1-ol
CID 55055189
N'-cyclohexyl-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 43137618
N-[(3-methoxyphenyl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 129034350
4-[(3-methoxyphenyl)methyl-(2-pyrazol-1-ylethyl)amino]cyclohexan-1-ol
CID 110929706
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
CID 86885959

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol (CID 42837648) is 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(Cc1cccc(OC)c1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol?
The InChIKey is UMRCMRMIAQPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-16(2,18)12-17(14-8-9-14)11-13-6-5-7-15(10-13)19-3/h4-7,10,14,18H,1,8-9,11-12H2,2-3H3.
What are the key properties of 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol?
1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol has a molecular weight of 261.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42837648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).