1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one

C33H38N4O — CID 174948775

IUPAC1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one
SMILESNCc1ccccc1C(CC(=O)CC(c1ccccc1CN)c1ccccc1CN)c1ccccc1CN
InChIInChI=1S/C33H38N4O/c34-19-23-9-1-5-13-28(23)32(29-14-6-2-10-24(29)20-35)17-27(38)18-33(30-15-7-3-11-25(30)21-36)31-16-8-4-12-26(31)22-37/h1-16,32-33H,17-22,34-37H2
InChIKeyQNLUTWCPPYZOMQ-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.83
Rot. Bonds12

About 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one

1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one (PubChem CID 174948775) has the molecular formula C33H38N4O and a molecular weight of 506.69 g/mol. Its IUPAC name is 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one
PubChem CID174948775
Molecular FormulaC33H38N4O
Molecular Weight506.69 g/mol
Exact Mass506.30
IUPAC Name1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one
SMILESNCc1ccccc1C(CC(=O)CC(c1ccccc1CN)c1ccccc1CN)c1ccccc1CN
InChIInChI=1S/C33H38N4O/c34-19-23-9-1-5-13-28(23)32(29-14-6-2-10-24(29)20-35)17-27(38)18-33(30-15-7-3-11-25(30)21-36)31-16-8-4-12-26(31)22-37/h1-16,32-33H,17-22,34-37H2
InChIKeyQNLUTWCPPYZOMQ-UHFFFAOYSA-N
XLogP4.83
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
CID 152610483
3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanamide
CID 171867891
2-(aminomethyl)benzoyl chloride
CID 82503183
(2-propan-2-ylphenyl)methanamine
CID 15040708
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
2-[2-[2-(aminomethyl)phenyl]-2-oxoethyl]propanedinitrile
CID 151977850
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
2-[2-[(1R)-1,2-diaminoethyl]phenyl]acetic acid
CID 66516484

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one?
The IUPAC name of 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one (CID 174948775) is 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one.
What is the SMILES notation for 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one?
The canonical SMILES for 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one is NCc1ccccc1C(CC(=O)CC(c1ccccc1CN)c1ccccc1CN)c1ccccc1CN.
What is the InChIKey of 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one?
The InChIKey is QNLUTWCPPYZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O/c34-19-23-9-1-5-13-28(23)32(29-14-6-2-10-24(29)20-35)17-27(38)18-33(30-15-7-3-11-25(30)21-36)31-16-8-4-12-26(31)22-37/h1-16,32-33H,17-22,34-37H2.
What are the key properties of 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one?
1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one has a molecular weight of 506.69 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetrakis[2-(aminomethyl)phenyl]pentan-3-one is sourced from PubChem (CID 174948775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).