(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine

C22H30N2O — CID 22867494

IUPAC(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine
SMILESN[C@@H](CCCc1ccccc1)[C@@H]1O[C@@H]1[C@@H](N)CCCc1ccccc1
InChIInChI=1S/C22H30N2O/c23-19(15-7-13-17-9-3-1-4-10-17)21-22(25-21)20(24)16-8-14-18-11-5-2-6-12-18/h1-6,9-12,19-22H,7-8,13-16,23-24H2/t19-,20-,21-,22+/m0/s1
InChIKeyMIXUMMZYNMWCME-MYGLTJDJSA-N
MW338.49 g/mol
LogP3.45
Rot. Bonds10

About (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine

(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine (PubChem CID 22867494) has the molecular formula C22H30N2O and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine
PubChem CID22867494
Molecular FormulaC22H30N2O
Molecular Weight338.49 g/mol
Exact Mass338.24
IUPAC Name(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine
SMILESN[C@@H](CCCc1ccccc1)[C@@H]1O[C@@H]1[C@@H](N)CCCc1ccccc1
InChIInChI=1S/C22H30N2O/c23-19(15-7-13-17-9-3-1-4-10-17)21-22(25-21)20(24)16-8-14-18-11-5-2-6-12-18/h1-6,9-12,19-22H,7-8,13-16,23-24H2/t19-,20-,21-,22+/m0/s1
InChIKeyMIXUMMZYNMWCME-MYGLTJDJSA-N
XLogP3.45
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyloxolan-2-yl)-4-phenylbutan-1-amine
CID 115849389
(2R)-2-amino-5-phenylpentan-1-ol
CID 20677771
(1R)-1,4-diphenylbutan-1-amine
CID 7131342
7-phenylheptane-1,4-diamine
CID 174860311
(2S)-2-amino-5-phenylpentane-1-thiol
CID 87877101
1-phenyloctan-4-amine
CID 79413314
1-(3-methylcyclohexyl)-4-phenylbutan-1-amine
CID 55185670
4-phenylbutylbenzene
CID 141301927
1-cyclopropyl-6-phenylhexan-3-amine
CID 105157718
6-phenyl-3-propan-2-ylhexan-2-amine
CID 62915093
(2S)-2-amino-5-phenylpentanethioic S-acid
CID 57090129
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine?
The IUPAC name of (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine (CID 22867494) is (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine.
What is the SMILES notation for (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine?
The canonical SMILES for (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine is N[C@@H](CCCc1ccccc1)[C@@H]1O[C@@H]1[C@@H](N)CCCc1ccccc1.
What is the InChIKey of (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine?
The InChIKey is MIXUMMZYNMWCME-MYGLTJDJSA-N. The full InChI is InChI=1S/C22H30N2O/c23-19(15-7-13-17-9-3-1-4-10-17)21-22(25-21)20(24)16-8-14-18-11-5-2-6-12-18/h1-6,9-12,19-22H,7-8,13-16,23-24H2/t19-,20-,21-,22+/m0/s1.
What are the key properties of (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine?
(1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine has a molecular weight of 338.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R)-3-[(1S)-1-amino-4-phenylbutyl]oxiran-2-yl]-4-phenylbutan-1-amine is sourced from PubChem (CID 22867494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).