1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol

C21H27NO2 — CID 46007693

IUPAC1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H27NO2/c1-3-4-13-20(23)17-22(15-18-10-6-5-7-11-18)16-19-12-8-9-14-21(19)24-2/h3,5-12,14,20,23H,1,4,13,15-17H2,2H3
InChIKeyMBFGOEZBWLQPLQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.02
Rot. Bonds10

About 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol

1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 46007693) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
PubChem CID46007693
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H27NO2/c1-3-4-13-20(23)17-22(15-18-10-6-5-7-11-18)16-19-12-8-9-14-21(19)24-2/h3,5-12,14,20,23H,1,4,13,15-17H2,2H3
InChIKeyMBFGOEZBWLQPLQ-UHFFFAOYSA-N
XLogP4.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.02
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

(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 93164977
1-[benzyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 24714118
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164224
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93164630
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
CID 93181627
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol (CID 46007693) is 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccccc1)Cc1ccccc1OC.
What is the InChIKey of 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is MBFGOEZBWLQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-13-20(23)17-22(15-18-10-6-5-7-11-18)16-19-12-8-9-14-21(19)24-2/h3,5-12,14,20,23H,1,4,13,15-17H2,2H3.
What are the key properties of 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol?
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 325.45 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 46007693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).