N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine

C11H18ClNS — CID 115215359

IUPACN-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine
SMILESCc1ccsc1C(C)(C)CNCCCl
InChIInChI=1S/C11H18ClNS/c1-9-4-7-14-10(9)11(2,3)8-13-6-5-12/h4,7,13H,5-6,8H2,1-3H3
InChIKeySGJJFPKUOUBYPL-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.16
Rot. Bonds5

About N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine

N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine (PubChem CID 115215359) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine
PubChem CID115215359
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC NameN-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine
SMILESCc1ccsc1C(C)(C)CNCCCl
InChIInChI=1S/C11H18ClNS/c1-9-4-7-14-10(9)11(2,3)8-13-6-5-12/h4,7,13H,5-6,8H2,1-3H3
InChIKeySGJJFPKUOUBYPL-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,2-dimethyl-N'-[2-methyl-2-(3-methylthiophen-2-yl)propyl]propane-1,3-diamine
CID 115200327
2-[[2-methyl-2-(3-methylthiophen-2-yl)propyl]amino]acetaldehyde
CID 115223622
1-[[2-methyl-2-(3-methylthiophen-2-yl)propyl]amino]propan-2-one
CID 115235349
N-(2-chloroethyl)-2-methyl-2-(2,3,4-trimethylphenyl)propan-1-amine
CID 115215348
2-(1-bromo-2-methylpropan-2-yl)-3-methylthiophene
CID 83692596
2-methyl-2-(3-methylthiophen-2-yl)-N-(morpholin-3-ylmethyl)propan-1-amine
CID 115238232
N-ethyl-4-methyl-4-(3-methylthiophen-2-yl)pentan-2-amine
CID 79995989
2-(5-bromothiophen-2-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215289
4-amino-N-[2-methyl-2-(3-methylthiophen-2-yl)propyl]butanamide
CID 115155557
5-bromo-3-methyl-N-[2-methyl-2-(3-methylthiophen-2-yl)propyl]pyridin-2-amine
CID 115148718
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
(2S)-2-(3-methylthiophen-2-yl)butan-2-amine
CID 130055008

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine (CID 115215359) is N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine is Cc1ccsc1C(C)(C)CNCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine?
The InChIKey is SGJJFPKUOUBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-9-4-7-14-10(9)11(2,3)8-13-6-5-12/h4,7,13H,5-6,8H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine?
N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine has a molecular weight of 231.79 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methyl-2-(3-methylthiophen-2-yl)propan-1-amine is sourced from PubChem (CID 115215359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).