N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine

C12H17Cl2N — CID 17206875

IUPACN-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N/c1-9(2)5-6-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMGPARZLCQFPJOU-UHFFFAOYSA-N
MW246.18 g/mol
LogP4.13
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine

N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine (PubChem CID 17206875) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
PubChem CID17206875
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2N/c1-9(2)5-6-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyMGPARZLCQFPJOU-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 54.13
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

N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670
4-(3,4-dichlorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81018871
N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206859
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
6-chloro-N-[(3,4-dichlorophenyl)methyl]hexan-1-amine
CID 107845960

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine (CID 17206875) is N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine is CC(C)CCNCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is MGPARZLCQFPJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-9(2)5-6-15-8-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine?
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 246.18 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 17206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).