N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine

C14H28N2OS — CID 107456388

IUPACN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine
SMILESCOCC(CNC1CC1)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H28N2OS/c1-14(2)6-7-16(8-9-18-14)13(11-17-3)10-15-12-4-5-12/h12-13,15H,4-11H2,1-3H3
InChIKeyLPTLBYUFOSXJKT-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.97
Rot. Bonds6

About N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine (PubChem CID 107456388) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine
PubChem CID107456388
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine
SMILESCOCC(CNC1CC1)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H28N2OS/c1-14(2)6-7-16(8-9-18-14)13(11-17-3)10-15-12-4-5-12/h12-13,15H,4-11H2,1-3H3
InChIKeyLPTLBYUFOSXJKT-UHFFFAOYSA-N
XLogP1.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,3-dimethylpyrrolidin-1-yl)-3-methoxypropyl]cyclopropanamine
CID 103226957
N-[3-methoxy-2-[4-(2-methylpropyl)piperazin-1-yl]propyl]cyclopropanamine
CID 103226330
N-[2-(3,4-dimethylpiperazin-1-yl)-3-methoxypropyl]cyclopropanamine
CID 103226570
N-[2-(4-ethyl-4-methylpiperidin-1-yl)pentyl]cyclopropanamine
CID 83054777
N-[2-(4,4-dimethylpiperidin-1-yl)-3-methoxypropyl]-2-methylpropan-2-amine
CID 103226367
N-[2-(2-ethylpyrrolidin-1-yl)-3-methoxypropyl]cyclopropanamine
CID 103225163
N-[3-methoxy-2-(3-methylsulfonylthiomorpholin-4-yl)propyl]cyclopropanamine
CID 103226861
N-[2-(4,4-dimethylazepan-1-yl)butyl]cyclopropanamine
CID 65287005
N-[3-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]propyl]cyclopropanamine
CID 103226813
3-methoxy-N-propan-2-yl-2-thiomorpholin-4-ylpropan-1-amine
CID 103225478
N-[2-(2,5-dimethylmorpholin-4-yl)-3-methoxypropyl]cyclopropanamine
CID 103225679
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 107460430

Frequently Asked Questions

What is the IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine?
The IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine (CID 107456388) is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine.
What is the SMILES notation for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine?
The canonical SMILES for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine is COCC(CNC1CC1)N1CCSC(C)(C)CC1.
What is the InChIKey of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine?
The InChIKey is LPTLBYUFOSXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-14(2)6-7-16(8-9-18-14)13(11-17-3)10-15-12-4-5-12/h12-13,15H,4-11H2,1-3H3.
What are the key properties of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine?
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine has a molecular weight of 272.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methoxypropyl]cyclopropanamine is sourced from PubChem (CID 107456388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).