N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine

C13H14ClN3 — CID 79840947

IUPACN-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNCC(Nc1ccncc1Cl)c1ccccc1
InChIInChI=1S/C13H14ClN3/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8,15H2,(H,16,17)
InChIKeyAKFKQPXKVKWKME-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.85
Rot. Bonds4

About N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine

N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine (PubChem CID 79840947) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine
PubChem CID79840947
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC NameN-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine
SMILESNCC(Nc1ccncc1Cl)c1ccccc1
InChIInChI=1S/C13H14ClN3/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8,15H2,(H,16,17)
InChIKeyAKFKQPXKVKWKME-UHFFFAOYSA-N
XLogP2.85
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-1-pyridin-4-ylethane-1,2-diamine
CID 82131040
1-phenyl-N-pyrazin-2-ylethane-1,2-diamine
CID 63761180
1-(4-bromophenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65378132
N-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 65377098
3-bromo-N-(2-chloro-1-phenylethyl)pyridin-4-amine
CID 104779436
2-[(3-chloro-4-pyridinyl)amino]-1-phenylethanol
CID 79839104
N-(3-chloro-4-fluorophenyl)-1-phenylethane-1,2-diamine
CID 82133663
4-chloro-N-(1-phenylhexyl)pyridin-3-amine
CID 83166461
N-[1-[4-(aminomethyl)phenyl]ethyl]-3-chloropyridin-4-amine
CID 79841475
1-(4-tert-butylphenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65379394
3-chloro-N-phenylpyridin-4-amine
CID 53468349
N-(4-chlorophenyl)-1-pyridin-4-ylethane-1,2-diamine
CID 82131042

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine (CID 79840947) is N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine is NCC(Nc1ccncc1Cl)c1ccccc1.
What is the InChIKey of N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine?
The InChIKey is AKFKQPXKVKWKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-11-9-16-7-6-12(11)17-13(8-15)10-4-2-1-3-5-10/h1-7,9,13H,8,15H2,(H,16,17).
What are the key properties of N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine?
N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine has a molecular weight of 247.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 79840947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).