N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine

C18H25NS — CID 43222955

IUPACN-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H25NS/c1-3-4-6-9-15(2)19-14-17-12-13-18(20-17)16-10-7-5-8-11-16/h5,7-8,10-13,15,19H,3-4,6,9,14H2,1-2H3
InChIKeyNMZSXSAMOHPPAB-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.47
Rot. Bonds8

About N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine

N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine (PubChem CID 43222955) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine
PubChem CID43222955
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC NameN-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H25NS/c1-3-4-6-9-15(2)19-14-17-12-13-18(20-17)16-10-7-5-8-11-16/h5,7-8,10-13,15,19H,3-4,6,9,14H2,1-2H3
InChIKeyNMZSXSAMOHPPAB-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine (CID 43222955) is N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1ccc(-c2ccccc2)s1.
What is the InChIKey of N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine?
The InChIKey is NMZSXSAMOHPPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-3-4-6-9-15(2)19-14-17-12-13-18(20-17)16-10-7-5-8-11-16/h5,7-8,10-13,15,19H,3-4,6,9,14H2,1-2H3.
What are the key properties of N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine?
N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine has a molecular weight of 287.47 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenylthiophen-2-yl)methyl]heptan-2-amine is sourced from PubChem (CID 43222955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).