N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

C14H22ClFN2 — CID 103720745

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1c(F)cccc1Cl
InChIInChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-13(15)6-5-7-14(12)16/h5-7,17H,3-4,8-11H2,1-2H3
InChIKeyRZQLAVRGQJBFNY-UHFFFAOYSA-N
MW272.79 g/mol
LogP3.30
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 103720745) has the molecular formula C14H22ClFN2 and a molecular weight of 272.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID103720745
Molecular FormulaC14H22ClFN2
Molecular Weight272.79 g/mol
Exact Mass272.15
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1c(F)cccc1Cl
InChIInChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-13(15)6-5-7-14(12)16/h5-7,17H,3-4,8-11H2,1-2H3
InChIKeyRZQLAVRGQJBFNY-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-chloro-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294849
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-[(2-bromo-6-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 114559162
N-[(2-bromo-3-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114133555
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
3-[(2-chloro-6-fluorophenyl)methylamino]propanenitrile
CID 28728531
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-methyl-N-propylethane-1,2-diamine
CID 113409083
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (CID 103720745) is N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is RZQLAVRGQJBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-3-9-18(4-2)10-8-17-11-12-13(15)6-5-7-14(12)16/h5-7,17H,3-4,8-11H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
N-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 103720745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).