1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine

C10H18N2S — CID 62056567

IUPAC1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
SMILESCc1ccc(CNCCC(C)N)s1
InChIInChI=1S/C10H18N2S/c1-8(11)5-6-12-7-10-4-3-9(2)13-10/h3-4,8,12H,5-7,11H2,1-2H3
InChIKeyCSYAMERACQMKKJ-UHFFFAOYSA-N
MW198.34 g/mol
LogP1.88
Rot. Bonds5

About 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine

1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine (PubChem CID 62056567) has the molecular formula C10H18N2S and a molecular weight of 198.34 g/mol. Its IUPAC name is 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
PubChem CID62056567
Molecular FormulaC10H18N2S
Molecular Weight198.34 g/mol
Exact Mass198.12
IUPAC Name1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
SMILESCc1ccc(CNCCC(C)N)s1
InChIInChI=1S/C10H18N2S/c1-8(11)5-6-12-7-10-4-3-9(2)13-10/h3-4,8,12H,5-7,11H2,1-2H3
InChIKeyCSYAMERACQMKKJ-UHFFFAOYSA-N
XLogP1.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
2-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 103859564
N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 4715741
2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62576329
2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
(2R)-1-(5-methylthiophen-2-yl)propan-2-amine
CID 18656698
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
6-amino-2-methyl-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 65291508
5-[(5-methylthiophen-2-yl)methylamino]pentanenitrile
CID 62056210

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine?
The IUPAC name of 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine (CID 62056567) is 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine is Cc1ccc(CNCCC(C)N)s1.
What is the InChIKey of 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine?
The InChIKey is CSYAMERACQMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-8(11)5-6-12-7-10-4-3-9(2)13-10/h3-4,8,12H,5-7,11H2,1-2H3.
What are the key properties of 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine?
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine has a molecular weight of 198.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 62056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).