(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine

C22H34BrNO — CID 71654419

IUPAC(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCBr)cc1
InChIInChI=1S/C22H34BrNO/c1-4-17-24(3)20(2)19-21-12-14-22(15-13-21)25-18-11-9-7-5-6-8-10-16-23/h1,12-15,20H,5-11,16-19H2,2-3H3/t20-/m1/s1
InChIKeyMIUBYQVGOAUHBJ-HXUWFJFHSA-N
MW408.42 g/mol
LogP5.69
Rot. Bonds14

About (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine

(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine (PubChem CID 71654419) has the molecular formula C22H34BrNO and a molecular weight of 408.42 g/mol. Its IUPAC name is (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine
PubChem CID71654419
Molecular FormulaC22H34BrNO
Molecular Weight408.42 g/mol
Exact Mass407.18
IUPAC Name(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine
SMILESC#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCBr)cc1
InChIInChI=1S/C22H34BrNO/c1-4-17-24(3)20(2)19-21-12-14-22(15-13-21)25-18-11-9-7-5-6-8-10-16-23/h1,12-15,20H,5-11,16-19H2,2-3H3/t20-/m1/s1
InChIKeyMIUBYQVGOAUHBJ-HXUWFJFHSA-N
XLogP5.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)-N-methyl-N-prop-2-ynylpropan-2-amine
CID 14771956
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
6-chloro-N-[8-[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]octyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 71652419
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-(3-bromopropoxy)-4-(2,2-dimethoxyethyl)benzene
CID 69168520
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate
CID 160587389
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-[4-[2-(diethylamino)ethoxy]phenyl]-N,N-dimethylpropan-2-amine
CID 3079535

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine?
The IUPAC name of (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine (CID 71654419) is (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine.
What is the SMILES notation for (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine?
The canonical SMILES for (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine is C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCCBr)cc1.
What is the InChIKey of (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine?
The InChIKey is MIUBYQVGOAUHBJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H34BrNO/c1-4-17-24(3)20(2)19-21-12-14-22(15-13-21)25-18-11-9-7-5-6-8-10-16-23/h1,12-15,20H,5-11,16-19H2,2-3H3/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine?
(2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine has a molecular weight of 408.42 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(9-bromononoxy)phenyl]-N-methyl-N-prop-2-ynylpropan-2-amine is sourced from PubChem (CID 71654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).