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

C16H25Cl2N — CID 107309806

IUPAC2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1cccc(Cl)c1Cl)C(C)(C)C
InChIInChI=1S/C16H25Cl2N/c1-5-9-19-11-13(16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3
InChIKeyCRGPWWONPLCGDS-UHFFFAOYSA-N
MW302.29 g/mol
LogP5.20
Rot. Bonds6

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

2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 107309806) has the molecular formula C16H25Cl2N and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID107309806
Molecular FormulaC16H25Cl2N
Molecular Weight302.29 g/mol
Exact Mass301.14
IUPAC Name2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1cccc(Cl)c1Cl)C(C)(C)C
InChIInChI=1S/C16H25Cl2N/c1-5-9-19-11-13(16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3
InChIKeyCRGPWWONPLCGDS-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-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83138820
2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139809
1-(2,3-dichlorophenyl)-N-propylbutan-2-amine
CID 107308434
3-(2,3-dichlorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 107312354
1-(2,3-dichlorophenyl)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 107308776
1-tert-butylsulfanyl-3-(2,3-dichlorophenyl)-N-propylpropan-2-amine
CID 107308668
1-(2,3-dichlorophenyl)-3-ethoxy-3-methyl-N-propylbutan-2-amine
CID 107309099
2-[(2,3-dichlorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 107309735
1-(2,3-dichlorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 107308478
N-[2-(2,3-dichlorophenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 107308428
1-(2,3-dichlorophenyl)-4-methyl-N-propylhexan-2-amine
CID 107312099
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 102858667

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (CID 107309806) is 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is CCCNCC(Cc1cccc(Cl)c1Cl)C(C)(C)C.
What is the InChIKey of 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is CRGPWWONPLCGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2N/c1-5-9-19-11-13(16(2,3)4)10-12-7-6-8-14(17)15(12)18/h6-8,13,19H,5,9-11H2,1-4H3.
What are the key properties of 2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
2-[(2,3-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-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 107309806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).