2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine

C16H25Cl2N — CID 83138820

IUPAC2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C16H25Cl2N/c1-5-8-19-11-13(16(2,3)4)9-12-6-7-14(17)10-15(12)18/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyKDUOPDRHXXJRQI-UHFFFAOYSA-N
MW302.29 g/mol
LogP5.20
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine

2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 83138820) has the molecular formula C16H25Cl2N and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID83138820
Molecular FormulaC16H25Cl2N
Molecular Weight302.29 g/mol
Exact Mass301.14
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C16H25Cl2N/c1-5-8-19-11-13(16(2,3)4)9-12-6-7-14(17)10-15(12)18/h6-7,10,13,19H,5,8-9,11H2,1-4H3
InChIKeyKDUOPDRHXXJRQI-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.29
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 107309806
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
CID 83142051
3-(2,5-dichlorophenyl)-2-methyl-N-propylpropan-1-amine
CID 64666245
1-(2,4-dichlorophenyl)-3,3-dimethylbutan-2-amine
CID 62395202
1-(2,4-dichlorophenyl)-3,3-dimethylpentan-2-amine
CID 115840191
2-[(2,4-dichlorophenyl)methyl]-N-ethylpentan-1-amine
CID 55196979
2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139809
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83138456
1-(2,4-dichlorophenyl)-N-propylhex-4-yn-2-amine
CID 62309590
2-[(2,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62529520
tributyl-[(2,4-dichlorophenyl)methyl]phosphanium
CID 8287
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (CID 83138820) is 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is CCCNCC(Cc1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is KDUOPDRHXXJRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N/c1-5-8-19-11-13(16(2,3)4)9-12-6-7-14(17)10-15(12)18/h6-7,10,13,19H,5,8-9,11H2,1-4H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 302.29 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 83138820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).