1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol

C13H21BrN2O — CID 81360198

IUPAC1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol
SMILESC[C@@H](NCC(O)CN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O/c1-10(11-4-6-12(14)7-5-11)15-8-13(17)9-16(2)3/h4-7,10,13,15,17H,8-9H2,1-3H3/t10-,13?/m1/s1
InChIKeyPOBJBBRVNDNYTN-VUUHIHSGSA-N
MW301.23 g/mol
LogP2.02
Rot. Bonds6

About 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol

1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol (PubChem CID 81360198) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol
PubChem CID81360198
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol
SMILESC[C@@H](NCC(O)CN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H21BrN2O/c1-10(11-4-6-12(14)7-5-11)15-8-13(17)9-16(2)3/h4-7,10,13,15,17H,8-9H2,1-3H3/t10-,13?/m1/s1
InChIKeyPOBJBBRVNDNYTN-VUUHIHSGSA-N
XLogP2.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
1-[1-(4-bromophenyl)ethylamino]pentan-2-ol
CID 111755561
1-[1-(4-bromophenyl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 60729373
N-[(1R)-1-(4-bromophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30111376
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638
1-[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]-3-(dimethylamino)propan-2-ol
CID 115769968
1-(dimethylamino)-3-[1-(2-fluorophenyl)ethylamino]propan-2-ol
CID 54964766
1-(3-bromophenyl)-2-[1-(4-bromophenyl)ethylamino]ethanol
CID 60734196
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1-(4-bromophenoxy)-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 60632771
N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548377

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol (CID 81360198) is 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol is C[C@@H](NCC(O)CN(C)C)c1ccc(Br)cc1.
What is the InChIKey of 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol?
The InChIKey is POBJBBRVNDNYTN-VUUHIHSGSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(11-4-6-12(14)7-5-11)15-8-13(17)9-16(2)3/h4-7,10,13,15,17H,8-9H2,1-3H3/t10-,13?/m1/s1.
What are the key properties of 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol?
1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol has a molecular weight of 301.23 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 81360198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).