N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine

C17H26N2OS — CID 62421119

IUPACN-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine
SMILESCN(CCOc1cccc(CNC2CC2)c1)C1CCSC1
InChIInChI=1S/C17H26N2OS/c1-19(16-7-10-21-13-16)8-9-20-17-4-2-3-14(11-17)12-18-15-5-6-15/h2-4,11,15-16,18H,5-10,12-13H2,1H3
InChIKeyFLUHWDQTBZMKIZ-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.75
Rot. Bonds8

About N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine

N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine (PubChem CID 62421119) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine
PubChem CID62421119
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine
SMILESCN(CCOc1cccc(CNC2CC2)c1)C1CCSC1
InChIInChI=1S/C17H26N2OS/c1-19(16-7-10-21-13-16)8-9-20-17-4-2-3-14(11-17)12-18-15-5-6-15/h2-4,11,15-16,18H,5-10,12-13H2,1H3
InChIKeyFLUHWDQTBZMKIZ-UHFFFAOYSA-N
XLogP2.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(ethylaminomethyl)phenoxy]ethyl]-N-methylthiolan-3-amine
CID 62420931
N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471432
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
N-methyl-N-[2-[3-[(propan-2-ylamino)methyl]phenoxy]ethyl]cyclopentanamine
CID 62418135
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-methyl-N-[2-[4-(propylaminomethyl)phenoxy]ethyl]thiolan-3-amine
CID 62421305
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
3-[3-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 62324920
N-[[3-(2-ethoxyethoxy)phenyl]methyl]cyclopentanamine
CID 54798922
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine (CID 62421119) is N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine is CN(CCOc1cccc(CNC2CC2)c1)C1CCSC1.
What is the InChIKey of N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine?
The InChIKey is FLUHWDQTBZMKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-19(16-7-10-21-13-16)8-9-20-17-4-2-3-14(11-17)12-18-15-5-6-15/h2-4,11,15-16,18H,5-10,12-13H2,1H3.
What are the key properties of N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine?
N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine has a molecular weight of 306.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(cyclopropylamino)methyl]phenoxy]ethyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 62421119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).