3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane

C41H49BrF2N2O2 — CID 167639610

IUPAC3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane
SMILESC.C#CCBr.C#CCOCC(F)CN(Cc1ccccc1)Cc1ccccc1.OCC(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22FNO.C17H20FNO.C3H3Br.CH4/c1-2-13-23-17-20(21)16-22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;18-17(14-20)13-19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;1-2-3-4;/h1,3-12,20H,13-17H2;1-10,17,20H,11-14H2;1H,3H2;1H4
InChIKeyOZCSXAWEINENTH-UHFFFAOYSA-N
MW719.76 g/mol
LogP8.35
Rot. Bonds16

About 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane

3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane (PubChem CID 167639610) has the molecular formula C41H49BrF2N2O2 and a molecular weight of 719.76 g/mol. Its IUPAC name is 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane.

Molecular Properties

Compound Name3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane
PubChem CID167639610
Molecular FormulaC41H49BrF2N2O2
Molecular Weight719.76 g/mol
Exact Mass718.29
IUPAC Name3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane
SMILESC.C#CCBr.C#CCOCC(F)CN(Cc1ccccc1)Cc1ccccc1.OCC(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22FNO.C17H20FNO.C3H3Br.CH4/c1-2-13-23-17-20(21)16-22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;18-17(14-20)13-19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;1-2-3-4;/h1,3-12,20H,13-17H2;1-10,17,20H,11-14H2;1H,3H2;1H4
InChIKeyOZCSXAWEINENTH-UHFFFAOYSA-N
XLogP8.35
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
2-[3-(dibenzylamino)-2-fluoropropoxy]isoindole-1,3-dione
CID 138727419
(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224321
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(2S)-2-[(dibenzylamino)methyl]butan-1-ol
CID 102574363
(2R)-2-[(dibenzylamino)methyl]pent-4-en-1-ol
CID 102403190
1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014398
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane?
The IUPAC name of 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane (CID 167639610) is 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane.
What is the SMILES notation for 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane?
The canonical SMILES for 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane is C.C#CCBr.C#CCOCC(F)CN(Cc1ccccc1)Cc1ccccc1.OCC(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane?
The InChIKey is OZCSXAWEINENTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO.C17H20FNO.C3H3Br.CH4/c1-2-13-23-17-20(21)16-22(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19;18-17(14-20)13-19(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16;1-2-3-4;/h1,3-12,20H,13-17H2;1-10,17,20H,11-14H2;1H,3H2;1H4.
What are the key properties of 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane?
3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane has a molecular weight of 719.76 g/mol, XLogP of 8.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;3-(dibenzylamino)-2-fluoropropan-1-ol;N,N-dibenzyl-2-fluoro-3-prop-2-ynoxypropan-1-amine;methane is sourced from PubChem (CID 167639610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).