N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine

C17H30N2O — CID 82043554

IUPACN,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine
SMILESCCCCCOc1ccc(C(CN)N(CC)CC)cc1
InChIInChI=1S/C17H30N2O/c1-4-7-8-13-20-16-11-9-15(10-12-16)17(14-18)19(5-2)6-3/h9-12,17H,4-8,13-14,18H2,1-3H3
InChIKeyOCCLDJOGVMIFEN-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.60
Rot. Bonds10

About N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine

N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine (PubChem CID 82043554) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine
PubChem CID82043554
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine
SMILESCCCCCOc1ccc(C(CN)N(CC)CC)cc1
InChIInChI=1S/C17H30N2O/c1-4-7-8-13-20-16-11-9-15(10-12-16)17(14-18)19(5-2)6-3/h9-12,17H,4-8,13-14,18H2,1-3H3
InChIKeyOCCLDJOGVMIFEN-UHFFFAOYSA-N
XLogP3.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-methylbutyl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 79481726
1,4-dipentoxybenzene
CID 18314717
N,N-diethyl-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 16791138
N-butan-2-yl-N-ethyl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 62496776
N-methyl-N-propan-2-yl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 62495292
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-(4-ethoxyphenyl)-N,N-diethylbutan-1-amine
CID 23618972
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine (CID 82043554) is N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine is CCCCCOc1ccc(C(CN)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine?
The InChIKey is OCCLDJOGVMIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-7-8-13-20-16-11-9-15(10-12-16)17(14-18)19(5-2)6-3/h9-12,17H,4-8,13-14,18H2,1-3H3.
What are the key properties of N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine?
N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 82043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).