N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine

C20H28N2O — CID 54806162

IUPACN-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCCCOc1ccc(NCCN(CC)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-3-5-17-23-20-13-11-18(12-14-20)21-15-16-22(4-2)19-9-7-6-8-10-19/h6-14,21H,3-5,15-17H2,1-2H3
InChIKeyDRNVUPYEGXJXFV-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.80
Rot. Bonds10

About N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine

N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine (PubChem CID 54806162) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine
PubChem CID54806162
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC NameN-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCCCOc1ccc(NCCN(CC)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-3-5-17-23-20-13-11-18(12-14-20)21-15-16-22(4-2)19-9-7-6-8-10-19/h6-14,21H,3-5,15-17H2,1-2H3
InChIKeyDRNVUPYEGXJXFV-UHFFFAOYSA-N
XLogP4.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-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

4-butoxy-N-butylaniline
CID 15112153
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
N-[2-(4-bromophenoxy)ethyl]-N-ethylaniline
CID 55026790
1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796289
N'-ethyl-N-heptyl-N'-phenylethane-1,2-diamine
CID 54806414
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-ethylaniline
CID 43253527
[4-[2-(N-ethylanilino)ethoxy]phenyl]-trimethylazanium
CID 54226224
4-butoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 54799245
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
N-butyl-4-phenoxyaniline
CID 4712110
1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
CID 57159052

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The IUPAC name of N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine (CID 54806162) is N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine is CCCCOc1ccc(NCCN(CC)c2ccccc2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The InChIKey is DRNVUPYEGXJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-5-17-23-20-13-11-18(12-14-20)21-15-16-22(4-2)19-9-7-6-8-10-19/h6-14,21H,3-5,15-17H2,1-2H3.
What are the key properties of N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine?
N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine has a molecular weight of 312.46 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 54806162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).