4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine

C13H20ClN — CID 106844225

IUPAC4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
SMILESCc1ccc(C)c(CNCCCCCl)c1
InChIInChI=1S/C13H20ClN/c1-11-5-6-12(2)13(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyGODHVQNFMIOYKE-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.41
Rot. Bonds6

About 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine

4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine (PubChem CID 106844225) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
PubChem CID106844225
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
SMILESCc1ccc(C)c(CNCCCCCl)c1
InChIInChI=1S/C13H20ClN/c1-11-5-6-12(2)13(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3
InChIKeyGODHVQNFMIOYKE-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[(2-fluoro-5-methylphenyl)methyl]pentan-1-amine
CID 115632172
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583
3-(2-chloroethoxy)-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 114171234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine?
The IUPAC name of 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine (CID 106844225) is 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine is Cc1ccc(C)c(CNCCCCCl)c1.
What is the InChIKey of 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine?
The InChIKey is GODHVQNFMIOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-11-5-6-12(2)13(9-11)10-15-8-4-3-7-14/h5-6,9,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine?
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).