1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

C16H19ClFN3 — CID 114488003

IUPAC1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCCN(Cc1ccccn1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFN3/c1-2-21(11-12-6-3-4-9-20-12)15(10-19)13-7-5-8-14(17)16(13)18/h3-9,15H,2,10-11,19H2,1H3
InChIKeyIIOUCPVOOVSDPQ-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.40
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 114488003) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID114488003
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESCCN(Cc1ccccn1)C(CN)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFN3/c1-2-21(11-12-6-3-4-9-20-12)15(10-19)13-7-5-8-14(17)16(13)18/h3-9,15H,2,10-11,19H2,1H3
InChIKeyIIOUCPVOOVSDPQ-UHFFFAOYSA-N
XLogP3.40
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dichlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 43564737
2-[2-chloro-2-(3-chloro-2-fluorophenyl)ethyl]pyridine
CID 81262929
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 114842894
1-(4-chlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 43564825
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(2-phenylethyl)ethane-1,2-diamine
CID 114487976
N-benzyl-1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 43126039
1-(3-chloro-2-fluorophenyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 114487837
2-(aminomethyl)-1-(3-chloro-2-fluorophenyl)butan-1-ol
CID 81262394
2-(aminomethyl)-3-chloro-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 43565251
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propan-1-ol
CID 113468616
N-ethyl-1-ethylsulfonyl-N-(pyridin-2-ylmethyl)propan-2-amine
CID 71931375
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
CID 55022708

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 114488003) is 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is CCN(Cc1ccccn1)C(CN)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is IIOUCPVOOVSDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-2-21(11-12-6-3-4-9-20-12)15(10-19)13-7-5-8-14(17)16(13)18/h3-9,15H,2,10-11,19H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 307.80 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-ethyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 114488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).