(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine

C27H31NO2 — CID 101218139

IUPAC(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
SMILESC=CC[C@H](NCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H31NO2/c1-2-12-26(28-19-23-13-6-3-7-14-23)27(30-21-25-17-10-5-11-18-25)22-29-20-24-15-8-4-9-16-24/h2-11,13-18,26-28H,1,12,19-22H2/t26-,27+/m0/s1
InChIKeyJQKXDFVZRJRTRR-RRPNLBNLSA-N
MW401.55 g/mol
LogP5.52
Rot. Bonds13

About (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine

(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine (PubChem CID 101218139) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
PubChem CID101218139
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
SMILESC=CC[C@H](NCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H31NO2/c1-2-12-26(28-19-23-13-6-3-7-14-23)27(30-21-25-17-10-5-11-18-25)22-29-20-24-15-8-4-9-16-24/h2-11,13-18,26-28H,1,12,19-22H2/t26-,27+/m0/s1
InChIKeyJQKXDFVZRJRTRR-RRPNLBNLSA-N
XLogP5.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.52
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

(1R,2S)-N-benzyl-1-phenyl-2,3-bis(phenylmethoxy)propan-1-amine
CID 11812191
(2R,3S)-2-(benzylamino)-3,4-bis(phenylmethoxy)butanenitrile
CID 11825219
(2S)-N-benzyl-1-phenylmethoxybut-3-en-2-amine
CID 23583582
(3S,4R,5S,6R)-6-(benzylamino)-1,3,4,5-tetrakis(phenylmethoxy)non-8-en-2-one
CID 11250911
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
1-phenylmethoxypent-4-en-2-ylhydrazine
CID 131026578
[(2R,3S)-4,4-dimethyl-2,3-bis(phenylmethoxy)hex-5-enoxy]methylbenzene
CID 165415773
[(2R)-2-(iodomethyl)pent-4-enoxy]methylbenzene
CID 42611473
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
CID 166897060

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine?
The IUPAC name of (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine (CID 101218139) is (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine.
What is the SMILES notation for (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine?
The canonical SMILES for (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine is C=CC[C@H](NCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine?
The InChIKey is JQKXDFVZRJRTRR-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H31NO2/c1-2-12-26(28-19-23-13-6-3-7-14-23)27(30-21-25-17-10-5-11-18-25)22-29-20-24-15-8-4-9-16-24/h2-11,13-18,26-28H,1,12,19-22H2/t26-,27+/m0/s1.
What are the key properties of (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine?
(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine has a molecular weight of 401.55 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine is sourced from PubChem (CID 101218139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).