2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile

C13H17IN2 — CID 174965029

IUPAC2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile
SMILESCC(C)(C)NC(C#N)Cc1ccc(I)cc1
InChIInChI=1S/C13H17IN2/c1-13(2,3)16-12(9-15)8-10-4-6-11(14)7-5-10/h4-7,12,16H,8H2,1-3H3
InChIKeyCSEPBKTUJAPSQP-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.11
Rot. Bonds3

About 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile

2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile (PubChem CID 174965029) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile
PubChem CID174965029
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile
SMILESCC(C)(C)NC(C#N)Cc1ccc(I)cc1
InChIInChI=1S/C13H17IN2/c1-13(2,3)16-12(9-15)8-10-4-6-11(14)7-5-10/h4-7,12,16H,8H2,1-3H3
InChIKeyCSEPBKTUJAPSQP-UHFFFAOYSA-N
XLogP3.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile
CID 20825403
2-[(4-iodophenyl)methyl]propanedinitrile
CID 89255539
2-amino-3-(4-iodophenyl)propanenitrile
CID 67269267
1-(4-iodophenyl)-N,3,3-trimethylbutan-2-amine
CID 65478318
tert-butyl 2-[[(1S)-1-cyano-2-(4-iodophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 67268662
(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130281043
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
3-(diethylamino)-1-(4-iodophenyl)-3-methylbutan-2-ol
CID 79052754
2-[(4-iodophenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83139224
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
N-[bis[4-(2-methylpropyl)phenyl]methyl]-2-methylpropan-2-amine;2,2-dimethylpropane;methane
CID 158178381

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile?
The IUPAC name of 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile (CID 174965029) is 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile?
The canonical SMILES for 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile is CC(C)(C)NC(C#N)Cc1ccc(I)cc1.
What is the InChIKey of 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile?
The InChIKey is CSEPBKTUJAPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2/c1-13(2,3)16-12(9-15)8-10-4-6-11(14)7-5-10/h4-7,12,16H,8H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile?
2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile has a molecular weight of 328.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-(4-iodophenyl)propanenitrile is sourced from PubChem (CID 174965029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).