N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine

C27H30F6N4 — CID 59750973

IUPACN-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)c(F)c2)CCNCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C27H30F6N4/c28-22-4-1-19(13-25(22)31)16-34-7-10-37(11-8-35-17-20-2-5-23(29)26(32)14-20)12-9-36-18-21-3-6-24(30)27(33)15-21/h1-6,13-15,34-36H,7-12,16-18H2
InChIKeyBHBZPAHFCOEEDQ-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.49
Rot. Bonds15

About N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine

N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 59750973) has the molecular formula C27H30F6N4 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID59750973
Molecular FormulaC27H30F6N4
Molecular Weight524.55 g/mol
Exact Mass524.24
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
SMILESFc1ccc(CNCCN(CCNCc2ccc(F)c(F)c2)CCNCc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C27H30F6N4/c28-22-4-1-19(13-25(22)31)16-34-7-10-37(11-8-35-17-20-2-5-23(29)26(32)14-20)12-9-36-18-21-3-6-24(30)27(33)15-21/h1-6,13-15,34-36H,7-12,16-18H2
InChIKeyBHBZPAHFCOEEDQ-UHFFFAOYSA-N
XLogP4.49
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622
2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine (CID 59750973) is N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine is Fc1ccc(CNCCN(CCNCc2ccc(F)c(F)c2)CCNCc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is BHBZPAHFCOEEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4/c28-22-4-1-19(13-25(22)31)16-34-7-10-37(11-8-35-17-20-2-5-23(29)26(32)14-20)12-9-36-18-21-3-6-24(30)27(33)15-21/h1-6,13-15,34-36H,7-12,16-18H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine?
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 524.55 g/mol, XLogP of 4.49, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 59750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).