1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol

C14H22BrNO2 — CID 81381416

IUPAC1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-10(2)18-9-14(17)8-16-11(3)12-5-4-6-13(15)7-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3/t11-,14?/m0/s1
InChIKeyJJWPHUQPPQLXRM-ZSOXZCCMSA-N
MW316.24 g/mol
LogP2.89
Rot. Bonds7

About 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol

1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 81381416) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID81381416
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-10(2)18-9-14(17)8-16-11(3)12-5-4-6-13(15)7-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3/t11-,14?/m0/s1
InChIKeyJJWPHUQPPQLXRM-ZSOXZCCMSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
1-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan-2-ol
CID 81382477
1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 61401180
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 61172596
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
1-(3-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867516
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60746205
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol (CID 81381416) is 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is JJWPHUQPPQLXRM-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-10(2)18-9-14(17)8-16-11(3)12-5-4-6-13(15)7-12/h4-7,10-11,14,16-17H,8-9H2,1-3H3/t11-,14?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol?
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 81381416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).