1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine

C13H19Cl2N — CID 106353845

IUPAC1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19Cl2N/c1-10(2)13(6-7-14)16-9-11-4-3-5-12(15)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3
InChIKeyDWSIEXWRFKJYQN-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.08
Rot. Bonds6

About 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine

1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine (PubChem CID 106353845) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
PubChem CID106353845
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19Cl2N/c1-10(2)13(6-7-14)16-9-11-4-3-5-12(15)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3
InChIKeyDWSIEXWRFKJYQN-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.08
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

N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353947
N-[(3-chlorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65050293
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
1-chloro-4-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106353872
1-(3-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60819864
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
CID 104867783
1-chloro-N-[(4-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353768
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine?
The IUPAC name of 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine (CID 106353845) is 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine?
The canonical SMILES for 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine?
The InChIKey is DWSIEXWRFKJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-10(2)13(6-7-14)16-9-11-4-3-5-12(15)8-11/h3-5,8,10,13,16H,6-7,9H2,1-2H3.
What are the key properties of 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine?
1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine has a molecular weight of 260.21 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3-chlorophenyl)methyl]-4-methylpentan-3-amine is sourced from PubChem (CID 106353845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).