N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine

C13H25NS — CID 103068549

IUPACN-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSC1CCCC1
InChIInChI=1S/C13H25NS/c1-11(9-14-13(2,3)4)10-15-12-7-5-6-8-12/h12,14H,1,5-10H2,2-4H3
InChIKeyUJZNXYBRJCZIDC-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds5

About N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine

N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine (PubChem CID 103068549) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine
PubChem CID103068549
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSC1CCCC1
InChIInChI=1S/C13H25NS/c1-11(9-14-13(2,3)4)10-15-12-7-5-6-8-12/h12,14H,1,5-10H2,2-4H3
InChIKeyUJZNXYBRJCZIDC-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopentylsulfanylethyl)-2-methylpropan-2-amine
CID 63115390
N-tert-butyl-2-(cyclobutyloxymethyl)prop-2-en-1-amine
CID 103074726
N-tert-butyl-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
CID 103068279
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
CID 79179966
N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine
CID 103068680
N-tert-butyl-2-(oxan-2-ylmethoxymethyl)prop-2-en-1-amine
CID 103074450
N-tert-butyl-2-[(2-methylpropan-2-yl)oxymethyl]prop-2-en-1-amine
CID 103074530
N-tert-butyl-2-[(3-ethylpiperidin-1-yl)methyl]prop-2-en-1-amine
CID 103069411
N-tert-butyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103070541
N-tert-butyl-2-[(3-ethylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103071243
N-tert-butyl-N'-butyl-N'-cyclopropyl-2-methylidenepropane-1,3-diamine
CID 103069808
potassium 3-cyclopentylsulfanylprop-1-en-2-yl(trifluoro)boranuide
CID 106747029

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine (CID 103068549) is N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine is C=C(CNC(C)(C)C)CSC1CCCC1.
What is the InChIKey of N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine?
The InChIKey is UJZNXYBRJCZIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-11(9-14-13(2,3)4)10-15-12-7-5-6-8-12/h12,14H,1,5-10H2,2-4H3.
What are the key properties of N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine?
N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(cyclopentylsulfanylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 103068549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).