3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine

C12H18ClN — CID 65026271

IUPAC3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCc1cc(C)cc(CNCCCCl)c1
InChIInChI=1S/C12H18ClN/c1-10-6-11(2)8-12(7-10)9-14-5-3-4-13/h6-8,14H,3-5,9H2,1-2H3
InChIKeyOWUOJUDUNVXWHQ-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine

3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 65026271) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID65026271
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCc1cc(C)cc(CNCCCCl)c1
InChIInChI=1S/C12H18ClN/c1-10-6-11(2)8-12(7-10)9-14-5-3-4-13/h6-8,14H,3-5,9H2,1-2H3
InChIKeyOWUOJUDUNVXWHQ-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.02
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

3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 115215673
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
N-[(3,5-dimethylphenyl)methyl]-7-methyloctan-1-amine
CID 60689891
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
3-(3,5-dimethylphenyl)-N-[3-[3-[(3,5-dimethylphenyl)methylamino]propyldisulfanyl]propyl]propan-1-amine
CID 58764382
2-[3-[(3,5-dimethylphenyl)methylamino]propoxy]ethanol
CID 103992424
2-(4-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 60687979
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
CID 61030356
N-[(3,5-dimethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
CID 86854931
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,5-dimethylphenyl)methanamine
CID 115455608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine (CID 65026271) is 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine is Cc1cc(C)cc(CNCCCCl)c1.
What is the InChIKey of 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is OWUOJUDUNVXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-10-6-11(2)8-12(7-10)9-14-5-3-4-13/h6-8,14H,3-5,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine?
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 65026271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).