5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid

C26H31N3O2 — CID 174747028

IUPAC5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid
SMILESNCc1cccc(C(CCCC(=O)O)(c2cccc(CN)c2)c2cccc(CN)c2)c1
InChIInChI=1S/C26H31N3O2/c27-16-19-5-1-8-22(13-19)26(12-4-11-25(30)31,23-9-2-6-20(14-23)17-28)24-10-3-7-21(15-24)18-29/h1-3,5-10,13-15H,4,11-12,16-18,27-29H2,(H,30,31)
InChIKeyIKIOJCDHVCVAPU-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.65
Rot. Bonds10

About 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid

5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid (PubChem CID 174747028) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid
PubChem CID174747028
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid
SMILESNCc1cccc(C(CCCC(=O)O)(c2cccc(CN)c2)c2cccc(CN)c2)c1
InChIInChI=1S/C26H31N3O2/c27-16-19-5-1-8-22(13-19)26(12-4-11-25(30)31,23-9-2-6-20(14-23)17-28)24-10-3-7-21(15-24)18-29/h1-3,5-10,13-15H,4,11-12,16-18,27-29H2,(H,30,31)
InChIKeyIKIOJCDHVCVAPU-UHFFFAOYSA-N
XLogP3.65
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
heptanoic acid;methane;phenylmethanamine
CID 158877001
2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;phenylmethanamine
CID 70544176
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
1-[3-(aminomethyl)phenyl]-1-cyclopropylethanol
CID 115018710
5,5-dimethylhexanoic acid;(3-methoxy-4-methylphenyl)methanamine
CID 167496368
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482

Frequently Asked Questions

What is the IUPAC name of 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid?
The IUPAC name of 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid (CID 174747028) is 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid.
What is the SMILES notation for 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid?
The canonical SMILES for 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid is NCc1cccc(C(CCCC(=O)O)(c2cccc(CN)c2)c2cccc(CN)c2)c1.
What is the InChIKey of 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid?
The InChIKey is IKIOJCDHVCVAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c27-16-19-5-1-8-22(13-19)26(12-4-11-25(30)31,23-9-2-6-20(14-23)17-28)24-10-3-7-21(15-24)18-29/h1-3,5-10,13-15H,4,11-12,16-18,27-29H2,(H,30,31).
What are the key properties of 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid?
5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-tris[3-(aminomethyl)phenyl]pentanoic acid is sourced from PubChem (CID 174747028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).