4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline

C15H22BrNO — CID 81292324

IUPAC4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
SMILESCCc1cc(Br)ccc1NCCCC1CCCO1
InChIInChI=1S/C15H22BrNO/c1-2-12-11-13(16)7-8-15(12)17-9-3-5-14-6-4-10-18-14/h7-8,11,14,17H,2-6,9-10H2,1H3
InChIKeyQUYFERBZKLWKRW-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.38
Rot. Bonds6

About 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline

4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline (PubChem CID 81292324) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
PubChem CID81292324
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
SMILESCCc1cc(Br)ccc1NCCCC1CCCO1
InChIInChI=1S/C15H22BrNO/c1-2-12-11-13(16)7-8-15(12)17-9-3-5-14-6-4-10-18-14/h7-8,11,14,17H,2-6,9-10H2,1H3
InChIKeyQUYFERBZKLWKRW-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-butyl-2-ethylaniline
CID 81291753
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163342
2,3-dimethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163393
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525227
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
CID 82867375
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
4-bromo-N-[2-(oxolan-2-yl)ethyl]-2-(trifluoromethoxy)aniline
CID 103193120
N-[3-(oxolan-2-yl)propyl]-4-propylaniline
CID 65163877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline?
The IUPAC name of 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline (CID 81292324) is 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline?
The canonical SMILES for 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline is CCc1cc(Br)ccc1NCCCC1CCCO1.
What is the InChIKey of 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline?
The InChIKey is QUYFERBZKLWKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-12-11-13(16)7-8-15(12)17-9-3-5-14-6-4-10-18-14/h7-8,11,14,17H,2-6,9-10H2,1H3.
What are the key properties of 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline?
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline is sourced from PubChem (CID 81292324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).