3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline

C14H20BrNO — CID 123583224

IUPAC3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline
SMILESCCc1c(Br)cccc1NCC1CCOCC1
InChIInChI=1S/C14H20BrNO/c1-2-12-13(15)4-3-5-14(12)16-10-11-6-8-17-9-7-11/h3-5,11,16H,2,6-10H2,1H3
InChIKeyFYTBYABHHWLDAP-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.85
Rot. Bonds4

About 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline

3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 123583224) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline
PubChem CID123583224
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline
SMILESCCc1c(Br)cccc1NCC1CCOCC1
InChIInChI=1S/C14H20BrNO/c1-2-12-13(15)4-3-5-14(12)16-10-11-6-8-17-9-7-11/h3-5,11,16H,2,6-10H2,1H3
InChIKeyFYTBYABHHWLDAP-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
CID 104626192
2-(diethylaminomethyl)-N-(oxan-4-ylmethyl)aniline
CID 62386684
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
CID 62385978
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138
2-bromo-N-(cyclobutylmethyl)aniline
CID 65457106
N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 55209485
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
2-morpholin-4-yl-N-(oxan-4-ylmethyl)aniline
CID 62385049
2-amino-N,N-dimethyl-3-(oxan-4-ylmethylamino)benzenesulfonamide
CID 107116318
3-bromo-5-chloro-2-methoxy-N-(oxan-4-ylmethyl)aniline
CID 62385204
2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
CID 104574749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline (CID 123583224) is 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline is CCc1c(Br)cccc1NCC1CCOCC1.
What is the InChIKey of 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is FYTBYABHHWLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-2-12-13(15)4-3-5-14(12)16-10-11-6-8-17-9-7-11/h3-5,11,16H,2,6-10H2,1H3.
What are the key properties of 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline?
3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 298.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 123583224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).