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

C14H22ClFN2 — CID 103761972

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-6-5-7-13(15)14(12)16/h5-7,17H,3-4,8-11H2,1-2H3
InChIKeyWITXQZNLLLQYFE-UHFFFAOYSA-N
MW272.79 g/mol
LogP3.30
Rot. Bonds8

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

N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 103761972) has the molecular formula C14H22ClFN2 and a molecular weight of 272.79 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID103761972
Molecular FormulaC14H22ClFN2
Molecular Weight272.79 g/mol
Exact Mass272.15
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cccc(Cl)c1F
InChIInChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-6-5-7-13(15)14(12)16/h5-7,17H,3-4,8-11H2,1-2H3
InChIKeyWITXQZNLLLQYFE-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 53.30
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-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720745
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
CID 115695732
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
3-[(3-chloro-2-fluorophenyl)methylamino]propanenitrile
CID 114487253
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (CID 103761972) is N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1cccc(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is WITXQZNLLLQYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-6-5-7-13(15)14(12)16/h5-7,17H,3-4,8-11H2,1-2H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 272.79 g/mol, XLogP of 3.30, 8 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'-propylethane-1,2-diamine is sourced from PubChem (CID 103761972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).