4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine

C14H20Cl3NO — CID 106007740

IUPAC4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
SMILESCC(C)OCCCCNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO/c1-10(2)19-8-4-3-7-18-9-11-12(15)5-6-13(16)14(11)17/h5-6,10,18H,3-4,7-9H2,1-2H3
InChIKeyMPXGNPOPQQSOAL-UHFFFAOYSA-N
MW324.68 g/mol
LogP4.94
Rot. Bonds8

About 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine

4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine (PubChem CID 106007740) has the molecular formula C14H20Cl3NO and a molecular weight of 324.68 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
PubChem CID106007740
Molecular FormulaC14H20Cl3NO
Molecular Weight324.68 g/mol
Exact Mass323.06
IUPAC Name4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
SMILESCC(C)OCCCCNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO/c1-10(2)19-8-4-3-7-18-9-11-12(15)5-6-13(16)14(11)17/h5-6,10,18H,3-4,7-9H2,1-2H3
InChIKeyMPXGNPOPQQSOAL-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 115634734
N'-[(2,3,6-trichlorophenyl)methyl]butane-1,4-diamine
CID 115281252
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106833872
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
5-[(2,3,6-trichlorophenyl)methylamino]pentanamide
CID 106234618
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
4-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 106009810
2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943892
2-N,2-N-dimethyl-1-N-[(2,3,6-trichlorophenyl)methyl]propane-1,2-diamine
CID 115282416
2-methyl-3-[(2,3,6-trichlorophenyl)methylamino]propan-1-ol
CID 78971612

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine?
The IUPAC name of 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine (CID 106007740) is 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine?
The canonical SMILES for 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine is CC(C)OCCCCNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine?
The InChIKey is MPXGNPOPQQSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3NO/c1-10(2)19-8-4-3-7-18-9-11-12(15)5-6-13(16)14(11)17/h5-6,10,18H,3-4,7-9H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine?
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine has a molecular weight of 324.68 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 106007740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).