N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

C12H18ClFN2 — CID 115695900

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H18ClFN2/c1-3-16(2)8-7-15-9-10-5-4-6-11(13)12(10)14/h4-6,15H,3,7-9H2,1-2H3
InChIKeyPFKOEOVYFFYISJ-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.52
Rot. Bonds6

About N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 115695900) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID115695900
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C12H18ClFN2/c1-3-16(2)8-7-15-9-10-5-4-6-11(13)12(10)14/h4-6,15H,3,7-9H2,1-2H3
InChIKeyPFKOEOVYFFYISJ-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
N-[(3-chloro-2-fluorophenyl)methyl]-5-iodopentan-1-amine
CID 107320165
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
2-N-[(3-chloro-2-fluorophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114487462
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876397

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 115695900) is N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNCc1cccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is PFKOEOVYFFYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-3-16(2)8-7-15-9-10-5-4-6-11(13)12(10)14/h4-6,15H,3,7-9H2,1-2H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 244.74 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115695900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).