2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine

C12H21ClN2S — CID 106117244

IUPAC2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1nc(C)cs1
InChIInChI=1S/C12H21ClN2S/c1-3-4-11(5-6-13)7-14-8-12-15-10(2)9-16-12/h9,11,14H,3-8H2,1-2H3
InChIKeyFPHUCOHCTAVULU-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.59
Rot. Bonds8

About 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine

2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine (PubChem CID 106117244) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
PubChem CID106117244
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC Name2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
SMILESCCCC(CCCl)CNCc1nc(C)cs1
InChIInChI=1S/C12H21ClN2S/c1-3-4-11(5-6-13)7-14-8-12-15-10(2)9-16-12/h9,11,14H,3-8H2,1-2H3
InChIKeyFPHUCOHCTAVULU-UHFFFAOYSA-N
XLogP3.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 61043484
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]butan-2-ol
CID 61044334
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61044333
2-chloro-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
CID 107155892
2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
N-[(4-methyl-1,3-thiazol-2-yl)methyl]hexan-1-amine
CID 61042868
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butan-2-ol
CID 78992704
N,N-diethyl-N'-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 78992240
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutane-1,2-diamine
CID 114929622
2-(2-chloroethyl)-N-(2-methylpentyl)pentan-1-amine
CID 106117203
2-(2-chloroethyl)-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 106117175
(2S)-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-amine
CID 94605824

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine (CID 106117244) is 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine is CCCC(CCCl)CNCc1nc(C)cs1.
What is the InChIKey of 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine?
The InChIKey is FPHUCOHCTAVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-3-4-11(5-6-13)7-14-8-12-15-10(2)9-16-12/h9,11,14H,3-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine?
2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine has a molecular weight of 260.83 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine is sourced from PubChem (CID 106117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).