4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine

C14H20BrClN2O — CID 107619654

IUPAC4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(CN)(Nc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C14H20BrClN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-12(15)13(16)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3
InChIKeyPVZXHZNSPJZFJJ-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.80
Rot. Bonds4

About 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine

4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine (PubChem CID 107619654) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
PubChem CID107619654
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(CN)(Nc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C14H20BrClN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-12(15)13(16)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3
InChIKeyPVZXHZNSPJZFJJ-UHFFFAOYSA-N
XLogP3.80
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine (CID 107619654) is 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine is CCC1CC(CN)(Nc2ccc(Br)c(Cl)c2)CCO1.
What is the InChIKey of 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
The InChIKey is PVZXHZNSPJZFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-12(15)13(16)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine?
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine has a molecular weight of 347.68 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine is sourced from PubChem (CID 107619654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).