N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine

C22H32N2O2 — CID 54808037

IUPACN'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCC(C)CCOc1cccc(NCCNc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C22H32N2O2/c1-17(2)12-15-25-22-7-5-6-20(16-22)24-14-13-23-19-8-10-21(11-9-19)26-18(3)4/h5-11,16-18,23-24H,12-15H2,1-4H3
InChIKeyNSXZFBMLAXKWMT-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.42
Rot. Bonds11

About N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine

N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine (PubChem CID 54808037) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
PubChem CID54808037
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC NameN'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCC(C)CCOc1cccc(NCCNc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C22H32N2O2/c1-17(2)12-15-25-22-7-5-6-20(16-22)24-14-13-23-19-8-10-21(11-9-19)26-18(3)4/h5-11,16-18,23-24H,12-15H2,1-4H3
InChIKeyNSXZFBMLAXKWMT-UHFFFAOYSA-N
XLogP5.42
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
CID 54800565
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
N-[2-(4-methoxyphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802827
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556
N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54808232
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine (CID 54808037) is N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine is CC(C)CCOc1cccc(NCCNc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine?
The InChIKey is NSXZFBMLAXKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-17(2)12-15-25-22-7-5-6-20(16-22)24-14-13-23-19-8-10-21(11-9-19)26-18(3)4/h5-11,16-18,23-24H,12-15H2,1-4H3.
What are the key properties of N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine?
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine has a molecular weight of 356.51 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54808037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).