(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine

C24H31NO3 — CID 134971945

IUPAC(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H31NO3/c1-4-11-21(25-16-19-12-7-5-8-13-19)23(22-18-27-24(2,3)28-22)26-17-20-14-9-6-10-15-20/h4-10,12-15,21-23,25H,1,11,16-18H2,2-3H3/t21-,22+,23+/m1/s1
InChIKeyAJYUOGLVQOWCNI-VJBWXMMDSA-N
MW381.52 g/mol
LogP4.46
Rot. Bonds10

About (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine (PubChem CID 134971945) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine.

Molecular Properties

Compound Name(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
PubChem CID134971945
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
SMILESC=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H31NO3/c1-4-11-21(25-16-19-12-7-5-8-13-19)23(22-18-27-24(2,3)28-22)26-17-20-14-9-6-10-15-20/h4-10,12-15,21-23,25H,1,11,16-18H2,2-3H3/t21-,22+,23+/m1/s1
InChIKeyAJYUOGLVQOWCNI-VJBWXMMDSA-N
XLogP4.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The IUPAC name of (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine (CID 134971945) is (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine.
What is the SMILES notation for (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The canonical SMILES for (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine is C=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
The InChIKey is AJYUOGLVQOWCNI-VJBWXMMDSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-11-21(25-16-19-12-7-5-8-13-19)23(22-18-27-24(2,3)28-22)26-17-20-14-9-6-10-15-20/h4-10,12-15,21-23,25H,1,11,16-18H2,2-3H3/t21-,22+,23+/m1/s1.
What are the key properties of (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine?
(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine has a molecular weight of 381.52 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine is sourced from PubChem (CID 134971945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).