1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol

C16H24BrNO3 — CID 81288502

IUPAC1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCCc1cc(Br)ccc1NCC(O)COCC1CCCO1
InChIInChI=1S/C16H24BrNO3/c1-2-12-8-13(17)5-6-16(12)18-9-14(19)10-20-11-15-4-3-7-21-15/h5-6,8,14-15,18-19H,2-4,7,9-11H2,1H3
InChIKeyPJUDNRQEIQOATG-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.98
Rot. Bonds8

About 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol

1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 81288502) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID81288502
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCCc1cc(Br)ccc1NCC(O)COCC1CCCO1
InChIInChI=1S/C16H24BrNO3/c1-2-12-8-13(17)5-6-16(12)18-9-14(19)10-20-11-15-4-3-7-21-15/h5-6,8,14-15,18-19H,2-4,7,9-11H2,1H3
InChIKeyPJUDNRQEIQOATG-UHFFFAOYSA-N
XLogP2.98
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromoanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60896835
1-(2-bromo-5-chloro-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 104723529
1-(3-bromo-4-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 63334174
1-(2-chloro-4-fluoroanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60900045
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60746205
(2S)-3-(4-bromo-2-ethylanilino)propane-1,2-diol
CID 81292963
1-(2,6-difluoro-3-methylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 82801882
1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 78839356
1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 5219339
(2R)-1-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 2093327
1-[(4-ethylcyclohexyl)amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60970222

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 81288502) is 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is CCc1cc(Br)ccc1NCC(O)COCC1CCCO1.
What is the InChIKey of 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is PJUDNRQEIQOATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-2-12-8-13(17)5-6-16(12)18-9-14(19)10-20-11-15-4-3-7-21-15/h5-6,8,14-15,18-19H,2-4,7,9-11H2,1H3.
What are the key properties of 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 358.28 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 81288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).