1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine

C16H19ClFN3 — CID 114453496

IUPAC1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C16H19ClFN3/c1-11-4-3-5-15(20-11)10-21(2)16(9-19)12-6-13(17)8-14(18)7-12/h3-8,16H,9-10,19H2,1-2H3
InChIKeyBGUXUROXVGSTIJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine (PubChem CID 114453496) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
PubChem CID114453496
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
SMILESCc1cccc(CN(C)C(CN)c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C16H19ClFN3/c1-11-4-3-5-15(20-11)10-21(2)16(9-19)12-6-13(17)8-14(18)7-12/h3-8,16H,9-10,19H2,1-2H3
InChIKeyBGUXUROXVGSTIJ-UHFFFAOYSA-N
XLogP3.31
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 114453356
N-methyl-1-(6-methyl-3-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 104822388
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 114453263
1-(1-ethylpyrazol-4-yl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 103569698
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 114842894
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 63471937
1-(3-chloro-5-fluorophenyl)-N-(4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 114453365
1-(3,5-dichlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 60790409
3-(aminomethyl)-5-fluoro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 102814188

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine (CID 114453496) is 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine is Cc1cccc(CN(C)C(CN)c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine?
The InChIKey is BGUXUROXVGSTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-11-4-3-5-15(20-11)10-21(2)16(9-19)12-6-13(17)8-14(18)7-12/h3-8,16H,9-10,19H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine has a molecular weight of 307.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 114453496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).