N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine

C15H25ClN2O — CID 62582646

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(OCCNCCCN(C)C)cc(C)c1Cl
InChIInChI=1S/C15H25ClN2O/c1-12-10-14(11-13(2)15(12)16)19-9-7-17-6-5-8-18(3)4/h10-11,17H,5-9H2,1-4H3
InChIKeyIRENJXRVYKAOBQ-UHFFFAOYSA-N
MW284.83 g/mol
LogP2.88
Rot. Bonds8

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 62582646) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID62582646
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(OCCNCCCN(C)C)cc(C)c1Cl
InChIInChI=1S/C15H25ClN2O/c1-12-10-14(11-13(2)15(12)16)19-9-7-17-6-5-8-18(3)4/h10-11,17H,5-9H2,1-4H3
InChIKeyIRENJXRVYKAOBQ-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 52.88
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

4-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 62584314
2-[5-(4-chloro-3,5-dimethylphenoxy)pentylamino]ethanol
CID 2250138
2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2268369
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 62584689
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)ethanamine
CID 39394396
1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
CID 112977192
N-[2-(3,5-dimethoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62598284
N-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-thiophen-3-ylethanamine
CID 63517711
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62597043

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 62582646) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(OCCNCCCN(C)C)cc(C)c1Cl.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is IRENJXRVYKAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O/c1-12-10-14(11-13(2)15(12)16)19-9-7-17-6-5-8-18(3)4/h10-11,17H,5-9H2,1-4H3.
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 284.83 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 62582646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).