N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine

C17H28N2OS — CID 62413103

IUPACN-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1OCCN1CCCSCC1
InChIInChI=1S/C17H28N2OS/c1-15(2)18-14-16-6-3-4-7-17(16)20-11-9-19-8-5-12-21-13-10-19/h3-4,6-7,15,18H,5,8-14H2,1-2H3
InChIKeyMVWWPURBPQKEGF-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.00
Rot. Bonds7

About N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine

N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine (PubChem CID 62413103) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine
PubChem CID62413103
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1OCCN1CCCSCC1
InChIInChI=1S/C17H28N2OS/c1-15(2)18-14-16-6-3-4-7-17(16)20-11-9-19-8-5-12-21-13-10-19/h3-4,6-7,15,18H,5,8-14H2,1-2H3
InChIKeyMVWWPURBPQKEGF-UHFFFAOYSA-N
XLogP3.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-fluoro-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 107696192
4-[2-(2-methylphenoxy)ethyl]thiomorpholine
CID 86993650
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
4-(2-naphthalen-1-yloxyethyl)thiomorpholine
CID 48568928
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
N-[[2-(2-prop-2-enoxyethoxy)phenyl]methyl]propan-2-amine
CID 62442654
N-[[2-[2-(2-propan-2-yloxyethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62455414
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
(2S)-2-amino-4-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pentanamide
CID 119865271

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine (CID 62413103) is N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine is CC(C)NCc1ccccc1OCCN1CCCSCC1.
What is the InChIKey of N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
The InChIKey is MVWWPURBPQKEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-15(2)18-14-16-6-3-4-7-17(16)20-11-9-19-8-5-12-21-13-10-19/h3-4,6-7,15,18H,5,8-14H2,1-2H3.
What are the key properties of N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine?
N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine has a molecular weight of 308.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 62413103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).