N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine

C13H20ClN — CID 115263613

IUPACN-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
SMILESCc1ccc(C(C)(C)CNCCl)cc1C
InChIInChI=1S/C13H20ClN/c1-10-5-6-12(7-11(10)2)13(3,4)8-15-9-14/h5-7,15H,8-9H2,1-4H3
InChIKeyCCLJODJQIVXGTL-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.37
Rot. Bonds4

About N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine

N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine (PubChem CID 115263613) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
PubChem CID115263613
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC NameN-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
SMILESCc1ccc(C(C)(C)CNCCl)cc1C
InChIInChI=1S/C13H20ClN/c1-10-5-6-12(7-11(10)2)13(3,4)8-15-9-14/h5-7,15H,8-9H2,1-4H3
InChIKeyCCLJODJQIVXGTL-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263701
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693
N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
CID 115263682
3-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]cyclobutan-1-amine
CID 115214407
2-[[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]methyl]butan-1-ol
CID 115251143
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine (CID 115263613) is N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine is Cc1ccc(C(C)(C)CNCCl)cc1C.
What is the InChIKey of N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The InChIKey is CCLJODJQIVXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-10-5-6-12(7-11(10)2)13(3,4)8-15-9-14/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).