2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine

C14H16IN3 — CID 66094959

IUPAC2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
SMILESCN(CCc1ccccn1)c1ccc(N)cc1I
InChIInChI=1S/C14H16IN3/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(16)10-13(14)15/h2-6,8,10H,7,9,16H2,1H3
InChIKeyXKPBBKQENKJOHY-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.95
Rot. Bonds4

About 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine

2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine (PubChem CID 66094959) has the molecular formula C14H16IN3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
PubChem CID66094959
Molecular FormulaC14H16IN3
Molecular Weight353.21 g/mol
Exact Mass353.04
IUPAC Name2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
SMILESCN(CCc1ccccn1)c1ccc(N)cc1I
InChIInChI=1S/C14H16IN3/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(16)10-13(14)15/h2-6,8,10H,7,9,16H2,1H3
InChIKeyXKPBBKQENKJOHY-UHFFFAOYSA-N
XLogP2.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-(2-pyridin-2-ylethyl)quinoline-2,6-diamine
CID 43450816
3,5-difluoro-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 115506438
2-(aminomethyl)-4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 62492965
2-(aminomethyl)-4-bromo-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 114889441
4-bromo-5-fluoro-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110096
2-(1-aminoethyl)-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 43188910
4-(bromomethyl)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 107079644
[3-methyl-4-[methyl(2-pyridin-2-ylethyl)amino]phenyl]methanol
CID 62121542
5-methoxy-3-N-methyl-3-N-(2-pyridin-2-ylethyl)benzene-1,3-diamine
CID 80725603
3-(4-amino-2-iodo-N-methylanilino)propanenitrile
CID 66094757
4-N-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 80765765
4-(2-aminoethyl)-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 63784582

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine (CID 66094959) is 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine is CN(CCc1ccccn1)c1ccc(N)cc1I.
What is the InChIKey of 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine?
The InChIKey is XKPBBKQENKJOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(16)10-13(14)15/h2-6,8,10H,7,9,16H2,1H3.
What are the key properties of 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine?
2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine has a molecular weight of 353.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine is sourced from PubChem (CID 66094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).