N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine

C16H27ClN2O — CID 2296670

IUPACN'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
SMILESCC(C)(C)c1cc(Cl)ccc1OCCCCNCCN
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-5-4-9-19-10-8-18/h6-7,12,19H,4-5,8-11,18H2,1-3H3
InChIKeyPDKKPWGNWYAFQV-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.34
Rot. Bonds8

About N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine

N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine (PubChem CID 2296670) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
PubChem CID2296670
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
SMILESCC(C)(C)c1cc(Cl)ccc1OCCCCNCCN
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-5-4-9-19-10-8-18/h6-7,12,19H,4-5,8-11,18H2,1-3H3
InChIKeyPDKKPWGNWYAFQV-UHFFFAOYSA-N
XLogP3.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.34
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-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
3-(2-tert-butyl-4-methylphenoxy)-N-propylpropan-1-amine
CID 29016016
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine (CID 2296670) is N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine is CC(C)(C)c1cc(Cl)ccc1OCCCCNCCN.
What is the InChIKey of N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine?
The InChIKey is PDKKPWGNWYAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-5-4-9-19-10-8-18/h6-7,12,19H,4-5,8-11,18H2,1-3H3.
What are the key properties of N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine?
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine has a molecular weight of 298.86 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine is sourced from PubChem (CID 2296670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).