N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine

C12H18ClNS — CID 115263682

IUPACN-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
SMILESCSc1ccc(C(C)(C)CNCCl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-14-9-13)10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyYNVRLEDZGYEBDT-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.47
Rot. Bonds5

About N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine

N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine (PubChem CID 115263682) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
PubChem CID115263682
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
SMILESCSc1ccc(C(C)(C)CNCCl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-14-9-13)10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyYNVRLEDZGYEBDT-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
2-amino-N-[2-methyl-2-(4-methylsulfanylphenyl)propyl]acetamide
CID 115151844
N-(chloromethyl)-2-methyl-2-pyridin-3-ylpropan-1-amine
CID 115263711
N-(3-chloropropyl)-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115216004
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
N-(chloromethyl)-2-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 115263650
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
N-(2-chloroethyl)-2-(4-ethoxyphenyl)-2-methylpropan-1-amine
CID 115215295
N-(hydrazinylmethyl)-2-methyl-2-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 115261466
[[2-(4-chlorophenyl)-2-methylpropyl]amino]methanol
CID 115229593
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 115263693

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine?
The IUPAC name of N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine (CID 115263682) is N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine?
The canonical SMILES for N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine is CSc1ccc(C(C)(C)CNCCl)cc1.
What is the InChIKey of N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine?
The InChIKey is YNVRLEDZGYEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,8-14-9-13)10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine?
N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 115263682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).