N-benzyl-4,4-dichlorobutan-2-amine

C11H15Cl2N — CID 162493357

IUPACN-benzyl-4,4-dichlorobutan-2-amine
SMILESCC(CC(Cl)Cl)NCc1ccccc1
InChIInChI=1S/C11H15Cl2N/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3
InChIKeyMKMGNBTXFXJPCA-UHFFFAOYSA-N
MW232.15 g/mol
LogP3.36
Rot. Bonds5

About N-benzyl-4,4-dichlorobutan-2-amine

N-benzyl-4,4-dichlorobutan-2-amine (PubChem CID 162493357) has the molecular formula C11H15Cl2N and a molecular weight of 232.15 g/mol. Its IUPAC name is N-benzyl-4,4-dichlorobutan-2-amine.

Molecular Properties

Compound NameN-benzyl-4,4-dichlorobutan-2-amine
PubChem CID162493357
Molecular FormulaC11H15Cl2N
Molecular Weight232.15 g/mol
Exact Mass231.06
IUPAC NameN-benzyl-4,4-dichlorobutan-2-amine
SMILESCC(CC(Cl)Cl)NCc1ccccc1
InChIInChI=1S/C11H15Cl2N/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3
InChIKeyMKMGNBTXFXJPCA-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
3-(benzylamino)-1-phenylbutan-1-ol
CID 70615080
N-benzyl-5-methylhexan-2-amine
CID 43177530
(2R)-N-benzylhex-5-en-2-amine
CID 97107585
3-N-benzyl-1-N-bromobutane-1,3-diamine
CID 123611017
N-benzyl-1-silylethanamine
CID 173405128
N-benzyl-4,4-bis(4-methoxyphenyl)butan-2-amine;hydrochloride
CID 67841656
4-(benzylamino)pentan-1-ol
CID 75356500
(2R)-N-benzylheptan-2-amine
CID 14923313
N-[(4-chlorophenyl)methyl]-4-methylpentan-2-amine
CID 21355577
2-[2-(benzylamino)propoxy]acetyl chloride
CID 87186866

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,4-dichlorobutan-2-amine?
The IUPAC name of N-benzyl-4,4-dichlorobutan-2-amine (CID 162493357) is N-benzyl-4,4-dichlorobutan-2-amine.
What is the SMILES notation for N-benzyl-4,4-dichlorobutan-2-amine?
The canonical SMILES for N-benzyl-4,4-dichlorobutan-2-amine is CC(CC(Cl)Cl)NCc1ccccc1.
What is the InChIKey of N-benzyl-4,4-dichlorobutan-2-amine?
The InChIKey is MKMGNBTXFXJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3.
What are the key properties of N-benzyl-4,4-dichlorobutan-2-amine?
N-benzyl-4,4-dichlorobutan-2-amine has a molecular weight of 232.15 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,4-dichlorobutan-2-amine is sourced from PubChem (CID 162493357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).