1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol

C16H24BrNO3 — CID 60746205

IUPAC1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCC(NCC(O)COCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-12(13-4-2-5-14(17)8-13)18-9-15(19)10-20-11-16-6-3-7-21-16/h2,4-5,8,12,15-16,18-19H,3,6-7,9-11H2,1H3
InChIKeyGMUWHKRDZJMAHS-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.66
Rot. Bonds8

About 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol

1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 60746205) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID60746205
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCC(NCC(O)COCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C16H24BrNO3/c1-12(13-4-2-5-14(17)8-13)18-9-15(19)10-20-11-16-6-3-7-21-16/h2,4-5,8,12,15-16,18-19H,3,6-7,9-11H2,1H3
InChIKeyGMUWHKRDZJMAHS-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-[1-(furan-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 54938663
1-[[(1R)-1-(2-methylphenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81364457
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61040225
1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54949073
1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61473596
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420
1-[1-(3-bromophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60746287
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
1-(4-bromo-2-ethylanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81288502
1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 78839356
1-(2-bromoanilino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60896835

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 60746205) is 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol is CC(NCC(O)COCC1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is GMUWHKRDZJMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-12(13-4-2-5-14(17)8-13)18-9-15(19)10-20-11-16-6-3-7-21-16/h2,4-5,8,12,15-16,18-19H,3,6-7,9-11H2,1H3.
What are the key properties of 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 358.28 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 60746205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).