N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine

C11H24N2S — CID 62557597

IUPACN-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine
SMILESCCCCNCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-2-3-5-12-6-8-13-7-4-10-14-11-9-13/h12H,2-11H2,1H3
InChIKeyXGLNLXIMTQYKPW-UHFFFAOYSA-N
MW216.39 g/mol
LogP1.82
Rot. Bonds6

About N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine

N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine (PubChem CID 62557597) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine
PubChem CID62557597
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC NameN-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine
SMILESCCCCNCCN1CCCSCC1
InChIInChI=1S/C11H24N2S/c1-2-3-5-12-6-8-13-7-4-10-14-11-9-13/h12H,2-11H2,1H3
InChIKeyXGLNLXIMTQYKPW-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419848
N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
CID 62412587
N-propyl-3-thiomorpholin-4-ylpropan-1-amine
CID 61386591
N-(2-pyrrolidin-1-ylethyl)pentan-1-amine
CID 28654194
N-propyl-5-thiomorpholin-4-ylpentan-1-amine
CID 62417898
N-[2-(azepan-1-yl)ethyl]hexan-1-amine
CID 61239608
N-[2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]butan-1-amine
CID 63008881
N-propyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 53215588
5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
CID 106325106
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
N-propan-2-yl-3-(2-thiomorpholin-4-ylethylamino)propanamide
CID 106325729
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine?
The IUPAC name of N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine (CID 62557597) is N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine is CCCCNCCN1CCCSCC1.
What is the InChIKey of N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine?
The InChIKey is XGLNLXIMTQYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-2-3-5-12-6-8-13-7-4-10-14-11-9-13/h12H,2-11H2,1H3.
What are the key properties of N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine?
N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine has a molecular weight of 216.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-thiazepan-4-yl)ethyl]butan-1-amine is sourced from PubChem (CID 62557597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).