5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate

C30H35Br2NO3 — CID 6613027

IUPAC5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate
SMILESCC(=O)OCCCCCN(Cc1ccccc1Br)C(COCc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C30H35Br2NO3/c1-24(34)36-19-11-3-10-18-33(21-26-14-6-8-16-29(26)31)28(20-25-12-4-2-5-13-25)23-35-22-27-15-7-9-17-30(27)32/h2,4-9,12-17,28H,3,10-11,18-23H2,1H3
InChIKeyMTJQTCUXMYRSDI-UHFFFAOYSA-N
MW617.42 g/mol
LogP7.58
Rot. Bonds15

About 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate

5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate (PubChem CID 6613027) has the molecular formula C30H35Br2NO3 and a molecular weight of 617.42 g/mol. Its IUPAC name is 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate.

Molecular Properties

Compound Name5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate
PubChem CID6613027
Molecular FormulaC30H35Br2NO3
Molecular Weight617.42 g/mol
Exact Mass615.10
IUPAC Name5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate
SMILESCC(=O)OCCCCCN(Cc1ccccc1Br)C(COCc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C30H35Br2NO3/c1-24(34)36-19-11-3-10-18-33(21-26-14-6-8-16-29(26)31)28(20-25-12-4-2-5-13-25)23-35-22-27-15-7-9-17-30(27)32/h2,4-9,12-17,28H,3,10-11,18-23H2,1H3
InChIKeyMTJQTCUXMYRSDI-UHFFFAOYSA-N
XLogP7.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.42
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
CID 118630602
[1-[[2-(bromomethyl)phenyl]methoxy]-3-(4-bromophenyl)propan-2-yl]-tert-butylcarbamic acid
CID 67418645
4-(N-phenylanilino)butyl acetate
CID 2782353
3-(N-benzylanilino)propyl acetate
CID 54183872
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
CID 172808051
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
benzyl acetate;butyl acetate
CID 158391193
benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate?
The IUPAC name of 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate (CID 6613027) is 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate.
What is the SMILES notation for 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate?
The canonical SMILES for 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate is CC(=O)OCCCCCN(Cc1ccccc1Br)C(COCc1ccccc1Br)Cc1ccccc1.
What is the InChIKey of 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate?
The InChIKey is MTJQTCUXMYRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Br2NO3/c1-24(34)36-19-11-3-10-18-33(21-26-14-6-8-16-29(26)31)28(20-25-12-4-2-5-13-25)23-35-22-27-15-7-9-17-30(27)32/h2,4-9,12-17,28H,3,10-11,18-23H2,1H3.
What are the key properties of 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate?
5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate has a molecular weight of 617.42 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate is sourced from PubChem (CID 6613027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).