N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine

C23H34N2O — CID 54807195

IUPACN-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNC(C)c2ccccc2)cc1
InChIInChI=1S/C23H34N2O/c1-3-4-5-6-10-19-26-23-15-13-22(14-16-23)25-18-17-24-20(2)21-11-8-7-9-12-21/h7-9,11-16,20,24-25H,3-6,10,17-19H2,1-2H3
InChIKeyHRQUUYGJTIQFER-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.80
Rot. Bonds13

About N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine

N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine (PubChem CID 54807195) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine
PubChem CID54807195
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC NameN-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNC(C)c2ccccc2)cc1
InChIInChI=1S/C23H34N2O/c1-3-4-5-6-10-19-26-23-15-13-22(14-16-23)25-18-17-24-20(2)21-11-8-7-9-12-21/h7-9,11-16,20,24-25H,3-6,10,17-19H2,1-2H3
InChIKeyHRQUUYGJTIQFER-UHFFFAOYSA-N
XLogP5.80
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
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-heptoxyphenyl)-N'-(1-phenylethyl)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

N-[1-(4-octoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 54804616
N-(4-butoxyphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809763
N-(4-heptoxyphenyl)-2-(1-phenylethylamino)acetamide
CID 54815004
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N-(4-hexoxyphenyl)-N'-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808028
N-[2-(4-ethoxyphenoxy)ethyl]-1-phenylethanamine
CID 112798597
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015

Frequently Asked Questions

What is the IUPAC name of N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine?
The IUPAC name of N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine (CID 54807195) is N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine is CCCCCCCOc1ccc(NCCNC(C)c2ccccc2)cc1.
What is the InChIKey of N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine?
The InChIKey is HRQUUYGJTIQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-3-4-5-6-10-19-26-23-15-13-22(14-16-23)25-18-17-24-20(2)21-11-8-7-9-12-21/h7-9,11-16,20,24-25H,3-6,10,17-19H2,1-2H3.
What are the key properties of N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine?
N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine has a molecular weight of 354.54 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-heptoxyphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine is sourced from PubChem (CID 54807195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).