N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine

C22H32N2O — CID 54808232

IUPACN-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
SMILESCCC(NCCNc1cccc(OCCC(C)C)c1)c1ccccc1
InChIInChI=1S/C22H32N2O/c1-4-22(19-9-6-5-7-10-19)24-15-14-23-20-11-8-12-21(17-20)25-16-13-18(2)3/h5-12,17-18,22-24H,4,13-16H2,1-3H3
InChIKeyKUSWVEMLRIZILS-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.26
Rot. Bonds11

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

N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine (PubChem CID 54808232) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
PubChem CID54808232
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC NameN-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine
SMILESCCC(NCCNc1cccc(OCCC(C)C)c1)c1ccccc1
InChIInChI=1S/C22H32N2O/c1-4-22(19-9-6-5-7-10-19)24-15-14-23-20-11-8-12-21(17-20)25-16-13-18(2)3/h5-12,17-18,22-24H,4,13-16H2,1-3H3
InChIKeyKUSWVEMLRIZILS-UHFFFAOYSA-N
XLogP5.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbutoxy)-N-(2-phenylethyl)aniline
CID 54800482
N-(4-chlorophenyl)-N'-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54805537
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-(1-phenylpropyl)-3-propoxyaniline
CID 43693763
N'-(2-chlorophenyl)-N-[3-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54806534
N-(3-chlorophenyl)-N'-(1-phenylpropyl)ethane-1,2-diamine
CID 54806636
3-(3-methylbutoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54800519
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
N-[3-(2-phenoxyethoxy)phenyl]-2-(1-phenylpropylamino)acetamide
CID 54845800
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine?
The IUPAC name of N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine (CID 54808232) is N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine is CCC(NCCNc1cccc(OCCC(C)C)c1)c1ccccc1.
What is the InChIKey of N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine?
The InChIKey is KUSWVEMLRIZILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-4-22(19-9-6-5-7-10-19)24-15-14-23-20-11-8-12-21(17-20)25-16-13-18(2)3/h5-12,17-18,22-24H,4,13-16H2,1-3H3.
What are the key properties of N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine?
N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine has a molecular weight of 340.51 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylbutoxy)phenyl]-N'-(1-phenylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 54808232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).