1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol

C13H20BrNO2 — CID 61401180

IUPAC1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-9-13(16)8-15-7-11-4-3-5-12(14)6-11/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyOCSDGZGMVUPMCE-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.32
Rot. Bonds7

About 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol

1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 61401180) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID61401180
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-10(2)17-9-13(16)8-15-7-11-4-3-5-12(14)6-11/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyOCSDGZGMVUPMCE-UHFFFAOYSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(3-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 94611679
1-[(3-ethoxyphenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 54937824
1-[(3-bromophenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 61401206
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
1-[(3-bromophenyl)methylamino]-3-(2-chlorophenoxy)propan-2-ol
CID 61401329
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
1-[(4-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60632998
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol (CID 61401180) is 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CNCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is OCSDGZGMVUPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(2)17-9-13(16)8-15-7-11-4-3-5-12(14)6-11/h3-6,10,13,15-16H,7-9H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol?
1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 61401180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).