1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine

C15H18ClFN2O — CID 81146223

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-10-3-5-12(20-10)9-19(2)15(8-18)11-4-6-14(17)13(16)7-11/h3-7,15H,8-9,18H2,1-2H3
InChIKeySASVURVFUZYBKS-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.51
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine (PubChem CID 81146223) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
PubChem CID81146223
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C15H18ClFN2O/c1-10-3-5-12(20-10)9-19(2)15(8-18)11-4-6-14(17)13(16)7-11/h3-7,15H,8-9,18H2,1-2H3
InChIKeySASVURVFUZYBKS-UHFFFAOYSA-N
XLogP3.51
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
CID 81145038
1-(furan-3-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 63208254
1-(6-methoxy-3-pyridinyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 114937012
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-(5-bromofuran-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526191
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832
1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 81144895
1-(5-chloro-2-fluorophenyl)-N-(furan-2-ylmethyl)-N-methylethane-1,2-diamine
CID 114842877
1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine (CID 81146223) is 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine is Cc1ccc(CN(C)C(CN)c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is SASVURVFUZYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-10-3-5-12(20-10)9-19(2)15(8-18)11-4-6-14(17)13(16)7-11/h3-7,15H,8-9,18H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 296.77 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 81146223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).