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

C21H27NO — CID 93164977

IUPAC(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1C
InChIInChI=1S/C21H27NO/c1-3-4-14-21(23)17-22(15-19-11-6-5-7-12-19)16-20-13-9-8-10-18(20)2/h3,5-13,21,23H,1,4,14-17H2,2H3/t21-/m0/s1
InChIKeyYBPBUDYFHVZGAP-NRFANRHFSA-N
MW309.45 g/mol
LogP4.32
Rot. Bonds9

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

(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 93164977) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
PubChem CID93164977
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1C
InChIInChI=1S/C21H27NO/c1-3-4-14-21(23)17-22(15-19-11-6-5-7-12-19)16-20-13-9-8-10-18(20)2/h3,5-13,21,23H,1,4,14-17H2,2H3/t21-/m0/s1
InChIKeyYBPBUDYFHVZGAP-NRFANRHFSA-N
XLogP4.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568
1-[(4-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46006709
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409
(2S)-1-phenylhex-5-en-2-ol
CID 102339258
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 24717320
1-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 24713590
1-[benzyl(prop-2-enyl)amino]-3-phenylpropan-2-ol
CID 112818476

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol (CID 93164977) is (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1C.
What is the InChIKey of (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is YBPBUDYFHVZGAP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-4-14-21(23)17-22(15-19-11-6-5-7-12-19)16-20-13-9-8-10-18(20)2/h3,5-13,21,23H,1,4,14-17H2,2H3/t21-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol?
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 309.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93164977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).