2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile

C15H21N5O — CID 66188502

IUPAC2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccc(CCC(C)(C#N)NCCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N5O/c1-15(12-16,18-10-3-11-19-20-17)9-8-13-4-6-14(21-2)7-5-13/h4-7,18H,3,8-11H2,1-2H3
InChIKeyJVBSNWFKRCMQPK-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.20
Rot. Bonds9

About 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile

2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile (PubChem CID 66188502) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile
PubChem CID66188502
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccc(CCC(C)(C#N)NCCCN=[N+]=[N-])cc1
InChIInChI=1S/C15H21N5O/c1-15(12-16,18-10-3-11-19-20-17)9-8-13-4-6-14(21-2)7-5-13/h4-7,18H,3,8-11H2,1-2H3
InChIKeyJVBSNWFKRCMQPK-UHFFFAOYSA-N
XLogP3.20
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-azidopropylamino)-2-methylheptanenitrile
CID 80557277
3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 115493084
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
3-(4-methoxyphenyl)-2-methyl-2-(prop-2-enylamino)propanenitrile
CID 55167183
4-(4-methoxyphenyl)-2-methyl-2-(propylamino)butan-1-ol
CID 61056815
2-(ethylamino)-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 62548403
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
N-(2-cyanobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 61119783
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673
2-(3-azidopropylamino)-2-ethylhexanenitrile
CID 66189690
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile (CID 66188502) is 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile is COc1ccc(CCC(C)(C#N)NCCCN=[N+]=[N-])cc1.
What is the InChIKey of 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile?
The InChIKey is JVBSNWFKRCMQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-15(12-16,18-10-3-11-19-20-17)9-8-13-4-6-14(21-2)7-5-13/h4-7,18H,3,8-11H2,1-2H3.
What are the key properties of 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile?
2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile has a molecular weight of 287.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 66188502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).