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

C14H20BrFN2O — CID 104776461

IUPAC4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(CN)(Nc2ccc(F)c(Br)c2)CCO1
InChIInChI=1S/C14H20BrFN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-13(16)12(15)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3
InChIKeyORFUGOUOXKFWEJ-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.29
Rot. Bonds4

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

4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine (PubChem CID 104776461) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine
PubChem CID104776461
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine
SMILESCCC1CC(CN)(Nc2ccc(F)c(Br)c2)CCO1
InChIInChI=1S/C14H20BrFN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-13(16)12(15)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3
InChIKeyORFUGOUOXKFWEJ-UHFFFAOYSA-N
XLogP3.29
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(4-bromophenyl)-2-ethyloxan-4-amine
CID 65385977
4-(aminomethyl)-N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
CID 107619654
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)-2-ethyloxan-4-amine
CID 107573083
4-(aminomethyl)-2-ethyl-N-(4-methylphenyl)oxan-4-amine
CID 65379219
4-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2-propyloxan-4-amine
CID 114839078
N-[1-(aminomethyl)cyclopentyl]-3-bromo-4-fluoroaniline
CID 104776301
1-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776358
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)-2-propyloxan-4-amine
CID 107573280
4-(aminomethyl)-N-(4-methylphenyl)-2-propyloxan-4-amine
CID 65376917
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
CID 104776489
4-(aminomethyl)-N-benzyl-2-ethyloxan-4-amine
CID 65384007
4-(aminomethyl)-N-(4-fluorophenyl)-2-propan-2-yloxan-4-amine
CID 65377700

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine (CID 104776461) is 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine is CCC1CC(CN)(Nc2ccc(F)c(Br)c2)CCO1.
What is the InChIKey of 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine?
The InChIKey is ORFUGOUOXKFWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-2-11-8-14(9-17,5-6-19-11)18-10-3-4-13(16)12(15)7-10/h3-4,7,11,18H,2,5-6,8-9,17H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine?
4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine has a molecular weight of 331.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine is sourced from PubChem (CID 104776461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).