4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine

C13H19Cl2NO — CID 2298232

IUPAC4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyBTOZMJFMDDECGM-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.15
Rot. Bonds7

About 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine

4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine (PubChem CID 2298232) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
PubChem CID2298232
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyBTOZMJFMDDECGM-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 62485763
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
4-(2,3-dihydro-1H-inden-5-yloxy)-N-propan-2-ylbutan-1-amine
CID 62460874
4-(3-methyl-4-propan-2-ylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55077310
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
CID 62572065
N-propan-2-yl-5-quinolin-7-yloxypentan-1-amine
CID 107314998
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
N-[2-(3,4-dichlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 2581257

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine (CID 2298232) is 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine?
The InChIKey is BTOZMJFMDDECGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine?
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine has a molecular weight of 276.21 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 2298232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).