(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine

C20H25NO2 — CID 127037429

IUPAC(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine
SMILESC=C[C@H](OC)[C@H](CNC(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C20H25NO2/c1-4-18(22-2)19(23-3)15-21-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18-,19-/m0/s1
InChIKeyQCYUAHIDVVUHFA-OALUTQOASA-N
MW311.43 g/mol
LogP3.58
Rot. Bonds9

About (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine

(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine (PubChem CID 127037429) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine.

Molecular Properties

Compound Name(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine
PubChem CID127037429
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine
SMILESC=C[C@H](OC)[C@H](CNC(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C20H25NO2/c1-4-18(22-2)19(23-3)15-21-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18-,19-/m0/s1
InChIKeyQCYUAHIDVVUHFA-OALUTQOASA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine?
The IUPAC name of (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine (CID 127037429) is (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine.
What is the SMILES notation for (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine?
The canonical SMILES for (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine is C=C[C@H](OC)[C@H](CNC(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine?
The InChIKey is QCYUAHIDVVUHFA-OALUTQOASA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-18(22-2)19(23-3)15-21-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-14,18-21H,1,15H2,2-3H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine?
(2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine has a molecular weight of 311.43 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-benzhydryl-2,3-dimethoxypent-4-en-1-amine is sourced from PubChem (CID 127037429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).