(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine

C11H18ClNS — CID 114748609

IUPAC(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine
SMILESCCCCCc1sc(Cl)c(CN)c1C
InChIInChI=1S/C11H18ClNS/c1-3-4-5-6-10-8(2)9(7-13)11(12)14-10/h3-7,13H2,1-2H3
InChIKeySEMLVYWPONQORI-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.90
Rot. Bonds5

About (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine

(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine (PubChem CID 114748609) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine
PubChem CID114748609
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine
SMILESCCCCCc1sc(Cl)c(CN)c1C
InChIInChI=1S/C11H18ClNS/c1-3-4-5-6-10-8(2)9(7-13)11(12)14-10/h3-7,13H2,1-2H3
InChIKeySEMLVYWPONQORI-UHFFFAOYSA-N
XLogP3.90
TPSA26.02 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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-methyl-5-propylthiophen-3-yl)methanamine
CID 130913790
[2-chloro-5-(methoxymethyl)-4-methylthiophen-3-yl]methanamine
CID 114748619
2-bromo-5-hexyl-4-methylthiophen-3-amine
CID 114749215
(2,3,5,6-tetrafluoro-4-pentylphenyl)methanamine
CID 19433002
2,5-dibromo-3,4-didecylthiophene
CID 59856343
3-methyl-5-pentyl-4-propylthiophene-2-sulfonamide
CID 66930256
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone
CID 65355046
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
2-amino-N,4-dimethyl-5-pentylthiophene-3-carboxamide
CID 43367155
2-amino-5-hexyl-N,N,4-trimethylthiophene-3-carboxamide
CID 43174820
3,4-dimethyl-2-pentylthiophene
CID 151508596

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine?
The IUPAC name of (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine (CID 114748609) is (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine.
What is the SMILES notation for (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine?
The canonical SMILES for (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine is CCCCCc1sc(Cl)c(CN)c1C.
What is the InChIKey of (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine?
The InChIKey is SEMLVYWPONQORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-3-4-5-6-10-8(2)9(7-13)11(12)14-10/h3-7,13H2,1-2H3.
What are the key properties of (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine?
(2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine has a molecular weight of 231.79 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methyl-5-pentylthiophen-3-yl)methanamine is sourced from PubChem (CID 114748609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).