3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline

C14H20BrNO2 — CID 82867375

IUPAC3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
SMILESCOc1cc(Br)cc(NCCCC2CCCO2)c1
InChIInChI=1S/C14H20BrNO2/c1-17-14-9-11(15)8-12(10-14)16-6-2-4-13-5-3-7-18-13/h8-10,13,16H,2-7H2,1H3
InChIKeyLMGKKWUPPGETBZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.83
Rot. Bonds6

About 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline

3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline (PubChem CID 82867375) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
PubChem CID82867375
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline
SMILESCOc1cc(Br)cc(NCCCC2CCCO2)c1
InChIInChI=1S/C14H20BrNO2/c1-17-14-9-11(15)8-12(10-14)16-6-2-4-13-5-3-7-18-13/h8-10,13,16H,2-7H2,1H3
InChIKeyLMGKKWUPPGETBZ-UHFFFAOYSA-N
XLogP3.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975836
2,4,6-tribromo-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163342
3,5-difluoro-N-[3-(oxolan-2-yl)propyl]aniline
CID 65163282
3,4,5-trimethoxy-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163543
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
6-(3-bromo-5-methoxyanilino)hexan-1-ol
CID 113343359
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448
1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol
CID 105104739
4-bromo-2,6-difluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65467440
N-[3-(oxolan-2-yl)propyl]-4-propylaniline
CID 65163877
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline (CID 82867375) is 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline is COc1cc(Br)cc(NCCCC2CCCO2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline?
The InChIKey is LMGKKWUPPGETBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-14-9-11(15)8-12(10-14)16-6-2-4-13-5-3-7-18-13/h8-10,13,16H,2-7H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline?
3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline has a molecular weight of 314.22 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[3-(oxolan-2-yl)propyl]aniline is sourced from PubChem (CID 82867375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).