1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine

C12H16ClFN2O — CID 170894968

IUPAC1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine
SMILESNCC(N)c1cc(F)cc(Cl)c1OCC1CC1
InChIInChI=1S/C12H16ClFN2O/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7,11H,1-2,5-6,15-16H2
InChIKeyXNKSJYXPVGDDHP-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.23
Rot. Bonds5

About 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine

1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine (PubChem CID 170894968) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine
PubChem CID170894968
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine
SMILESNCC(N)c1cc(F)cc(Cl)c1OCC1CC1
InChIInChI=1S/C12H16ClFN2O/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7,11H,1-2,5-6,15-16H2
InChIKeyXNKSJYXPVGDDHP-UHFFFAOYSA-N
XLogP2.23
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(cyclopropylmethoxy)-5-fluoro-3-methylphenyl]ethane-1,2-diamine
CID 66517845
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
CID 170894989
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]butan-2-amine;hydrochloride
CID 170889987
(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517407
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]cyclohexan-1-amine
CID 117479484
2-(3-chloro-2-ethoxy-5-fluorophenyl)propan-1-amine
CID 83895005
3-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]propanoic acid
CID 117434417
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
1-bromo-3,5-dichloro-2-(cyclopropylmethoxy)benzene
CID 171366277
1-(3-chloro-2-ethoxy-5-ethylphenyl)ethane-1,2-diamine
CID 170894996
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
1-[3-chloro-6-(cyclopropylmethoxy)-2,4-dimethylphenyl]ethane-1,2-diamine
CID 170894962

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine?
The IUPAC name of 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine (CID 170894968) is 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine is NCC(N)c1cc(F)cc(Cl)c1OCC1CC1.
What is the InChIKey of 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine?
The InChIKey is XNKSJYXPVGDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c13-10-4-8(14)3-9(11(16)5-15)12(10)17-6-7-1-2-7/h3-4,7,11H,1-2,5-6,15-16H2.
What are the key properties of 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine?
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine is sourced from PubChem (CID 170894968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).