3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine

C42H49BrN4O4 — CID 157267865

IUPAC3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine
SMILESC#CCBr.C#CCOC(CNC(C)C)COc1cccc2[nH]c3ccccc3c12.CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C21H24N2O2.C18H22N2O2.C3H3Br/c1-4-12-24-16(13-22-15(2)3)14-25-20-11-7-10-19-21(20)17-8-5-6-9-18(17)23-19;1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16;1-2-3-4/h1,5-11,15-16,22-23H,12-14H2,2-3H3;3-9,12-13,19-21H,10-11H2,1-2H3;1H,3H2
InChIKeyAYEVSFFIUGCBHC-UHFFFAOYSA-N
MW753.78 g/mol
LogP7.79
Rot. Bonds14

About 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine

3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine (PubChem CID 157267865) has the molecular formula C42H49BrN4O4 and a molecular weight of 753.78 g/mol. Its IUPAC name is 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine.

Molecular Properties

Compound Name3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine
PubChem CID157267865
Molecular FormulaC42H49BrN4O4
Molecular Weight753.78 g/mol
Exact Mass752.29
IUPAC Name3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine
SMILESC#CCBr.C#CCOC(CNC(C)C)COc1cccc2[nH]c3ccccc3c12.CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C21H24N2O2.C18H22N2O2.C3H3Br/c1-4-12-24-16(13-22-15(2)3)14-25-20-11-7-10-19-21(20)17-8-5-6-9-18(17)23-19;1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16;1-2-3-4/h1,5-11,15-16,22-23H,12-14H2,2-3H3;3-9,12-13,19-21H,10-11H2,1-2H3;1H,3H2
InChIKeyAYEVSFFIUGCBHC-UHFFFAOYSA-N
XLogP7.79
TPSA103.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.78
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(9H-carbazol-4-yloxy)propan-2-ol
CID 71314054
1-(9H-carbazol-4-yloxy)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)propan-2-ol;hydrochloride
CID 162640454
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-9H-carbazol-1-ol
CID 56620754
(2R)-1-(9H-carbazol-4-yloxy)butan-2-ol
CID 58878130
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1H-indol-2-ol
CID 154090543
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;propan-2-ol;hydrobromide
CID 11376246
4-[(2S)-2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-3-hydroxypropyl]phenol
CID 70034270
(2R)-1-(9H-carbazol-4-yl)-3-(propan-2-ylamino)propan-2-ol
CID 102058988
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine?
The IUPAC name of 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine (CID 157267865) is 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine.
What is the SMILES notation for 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine?
The canonical SMILES for 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine is C#CCBr.C#CCOC(CNC(C)C)COc1cccc2[nH]c3ccccc3c12.CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine?
The InChIKey is AYEVSFFIUGCBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C18H22N2O2.C3H3Br/c1-4-12-24-16(13-22-15(2)3)14-25-20-11-7-10-19-21(20)17-8-5-6-9-18(17)23-19;1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16;1-2-3-4/h1,5-11,15-16,22-23H,12-14H2,2-3H3;3-9,12-13,19-21H,10-11H2,1-2H3;1H,3H2.
What are the key properties of 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine?
3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine has a molecular weight of 753.78 g/mol, XLogP of 7.79, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;3-(9H-carbazol-4-yloxy)-N-propan-2-yl-2-prop-2-ynoxypropan-1-amine is sourced from PubChem (CID 157267865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).