3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile

C10H11IN2O — CID 130043849

IUPAC3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
SMILESCOc1ccc(I)c(C(N)CC#N)c1
InChIInChI=1S/C10H11IN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3
InChIKeyNFKSMMFWBDQXJR-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.21
Rot. Bonds3

About 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile

3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile (PubChem CID 130043849) has the molecular formula C10H11IN2O and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
PubChem CID130043849
Molecular FormulaC10H11IN2O
Molecular Weight302.12 g/mol
Exact Mass301.99
IUPAC Name3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
SMILESCOc1ccc(I)c(C(N)CC#N)c1
InChIInChI=1S/C10H11IN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3
InChIKeyNFKSMMFWBDQXJR-UHFFFAOYSA-N
XLogP2.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
(1R)-1-(2-iodo-5-methoxyphenyl)prop-2-en-1-amine
CID 131150983
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
CID 130744260
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
diethyl 2-(2-iodo-5-methoxyphenyl)propanedioate
CID 138974831

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile?
The IUPAC name of 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile (CID 130043849) is 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile is COc1ccc(I)c(C(N)CC#N)c1.
What is the InChIKey of 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile?
The InChIKey is NFKSMMFWBDQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3.
What are the key properties of 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile?
3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile has a molecular weight of 302.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130043849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).