2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine

C13H20ClN — CID 115214797

IUPAC2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
SMILESCC(C)Cc1ccc(CNCCCl)cc1
InChIInChI=1S/C13H20ClN/c1-11(2)9-12-3-5-13(6-4-12)10-15-8-7-14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyDIDUDWZPLNEZIX-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.21
Rot. Bonds6

About 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine

2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine (PubChem CID 115214797) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
PubChem CID115214797
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
SMILESCC(C)Cc1ccc(CNCCCl)cc1
InChIInChI=1S/C13H20ClN/c1-11(2)9-12-3-5-13(6-4-12)10-15-8-7-14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyDIDUDWZPLNEZIX-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

1-[4-(2-methylpropyl)phenyl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 101376934
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-[[4-(2-methylpropyl)phenyl]methyl]-2-phenylethanamine
CID 79017859
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
4-[[[4-(2-methylpropyl)phenyl]methylamino]methyl]phenol
CID 115688990
2,2-difluoro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 115406032
3-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]but-2-en-1-amine
CID 106180560
1,1-difluoro-3-[[4-(2-methylpropyl)phenyl]methylamino]propan-2-ol
CID 103748523
2-[[[4-(2-methylpropyl)phenyl]methylamino]methyl]butan-1-ol
CID 115250761
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
CID 58663990
(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]butan-2-amine
CID 94682877
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine (CID 115214797) is 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine is CC(C)Cc1ccc(CNCCCl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine?
The InChIKey is DIDUDWZPLNEZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-11(2)9-12-3-5-13(6-4-12)10-15-8-7-14/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine?
2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine has a molecular weight of 225.76 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 115214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).