N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane

C25H40N2O — CID 142139819

IUPACN',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
SMILESCC.CCCCN(CCCC)CCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H34N2O.C2H6/c1-3-5-17-25(18-6-4-2)19-16-24-20-21-12-14-23(15-13-21)26-22-10-8-7-9-11-22;1-2/h7-15,24H,3-6,16-20H2,1-2H3;1-2H3
InChIKeySWDAAVLNGRGGMU-UHFFFAOYSA-N
MW384.61 g/mol
LogP6.50
Rot. Bonds13

About N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane

N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane (PubChem CID 142139819) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
PubChem CID142139819
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC NameN',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
SMILESCC.CCCCN(CCCC)CCNCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H34N2O.C2H6/c1-3-5-17-25(18-6-4-2)19-16-24-20-21-12-14-23(15-13-21)26-22-10-8-7-9-11-22;1-2/h7-15,24H,3-6,16-20H2,1-2H3;1-2H3
InChIKeySWDAAVLNGRGGMU-UHFFFAOYSA-N
XLogP6.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane 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

N-[(4-phenoxyphenyl)methyl]pentan-1-amine
CID 10754466
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 19048210
N-[(4-propan-2-yloxyphenyl)methyl]-N',N'-dipropylethane-1,2-diamine
CID 54809733
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
CID 142139800
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
N,N-dibutyl-4-phenoxyaniline
CID 70287986
3-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane?
The IUPAC name of N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane (CID 142139819) is N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane is CC.CCCCN(CCCC)CCNCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane?
The InChIKey is SWDAAVLNGRGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O.C2H6/c1-3-5-17-25(18-6-4-2)19-16-24-20-21-12-14-23(15-13-21)26-22-10-8-7-9-11-22;1-2/h7-15,24H,3-6,16-20H2,1-2H3;1-2H3.
What are the key properties of N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane?
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane has a molecular weight of 384.61 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 142139819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).