N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine

C13H18Cl3NO — CID 62572065

IUPACN-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
SMILESCC(C)NCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-9(2)17-5-3-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyVKCHYZRFIKSDBT-UHFFFAOYSA-N
MW310.65 g/mol
LogP4.80
Rot. Bonds7

About N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine

N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine (PubChem CID 62572065) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
PubChem CID62572065
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC NameN-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
SMILESCC(C)NCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO/c1-9(2)17-5-3-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyVKCHYZRFIKSDBT-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 54.80
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

4-(4-chloro-2,6-dimethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62450741
N-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]propan-2-amine
CID 2280812
1-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-2-amine
CID 55088685
4-(3,4-dichlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2298232
N-[2-(2,4,6-trichlorophenoxy)ethyl]pentan-3-amine
CID 63505056
5-(3,4-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 62485763
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
1,3,5-trichloro-2-(3-methylbutoxy)benzene
CID 91691972
1,3,5-trichloro-2-(6-chlorohexoxy)benzene
CID 63500210
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine?
The IUPAC name of N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine (CID 62572065) is N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine.
What is the SMILES notation for N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine?
The canonical SMILES for N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine is CC(C)NCCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine?
The InChIKey is VKCHYZRFIKSDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-9(2)17-5-3-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3.
What are the key properties of N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine?
N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine has a molecular weight of 310.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine is sourced from PubChem (CID 62572065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).