(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine

C13H20N4O — CID 90871516

IUPAC(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine
SMILESCCCOC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H20N4O/c1-2-8-18-10-13(16-17-15)12(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,14H2,1H3/t12-,13-/m0/s1
InChIKeyBELYBTXNYPBBOC-STQMWFEESA-N
MW248.33 g/mol
LogP2.66
Rot. Bonds8

About (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine

(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine (PubChem CID 90871516) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine
PubChem CID90871516
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine
SMILESCCCOC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H20N4O/c1-2-8-18-10-13(16-17-15)12(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,14H2,1H3/t12-,13-/m0/s1
InChIKeyBELYBTXNYPBBOC-STQMWFEESA-N
XLogP2.66
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-azido-1-phenylheptan-2-amine
CID 90048248
(2S,3S)-3-azido-1-phenylheptan-2-amine;hydrochloride
CID 140515436
(2-azido-3,3-difluoropropyl)benzene
CID 151138482
(2S)-3-amino-4-phenyl-1-(2-propoxyethylamino)butan-2-ol
CID 142662271
4-methoxy-3-methyl-1-phenylbutan-2-amine
CID 115625025
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
1-methoxy-1-phenyl-3-propoxypropan-2-amine
CID 116773005
1-phenyl-4-propoxybutan-2-ol
CID 105076516
2-benzyl-4-propoxybutanoic acid
CID 106454836
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
2-(1-azidoethoxyamino)-3-phenylpropanoic acid
CID 155060290

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine?
The IUPAC name of (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine (CID 90871516) is (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine.
What is the SMILES notation for (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine?
The canonical SMILES for (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine is CCCOC[C@H](N=[N+]=[N-])[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine?
The InChIKey is BELYBTXNYPBBOC-STQMWFEESA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-8-18-10-13(16-17-15)12(14)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10,14H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine?
(2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine has a molecular weight of 248.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-azido-1-phenyl-4-propoxybutan-2-amine is sourced from PubChem (CID 90871516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).