N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

C16H30N2S — CID 107459702

IUPACN-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(CCNC(C2CC2)C2CC2)CCS1
InChIInChI=1S/C16H30N2S/c1-16(2)7-9-18(11-12-19-16)10-8-17-15(13-3-4-13)14-5-6-14/h13-15,17H,3-12H2,1-2H3
InChIKeyHNAMNODDWJOILV-UHFFFAOYSA-N
MW282.50 g/mol
LogP2.98
Rot. Bonds6

About N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine

N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (PubChem CID 107459702) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
PubChem CID107459702
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC NameN-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
SMILESCC1(C)CCN(CCNC(C2CC2)C2CC2)CCS1
InChIInChI=1S/C16H30N2S/c1-16(2)7-9-18(11-12-19-16)10-8-17-15(13-3-4-13)14-5-6-14/h13-15,17H,3-12H2,1-2H3
InChIKeyHNAMNODDWJOILV-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine (CID 107459702) is N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is CC1(C)CCN(CCNC(C2CC2)C2CC2)CCS1.
What is the InChIKey of N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
The InChIKey is HNAMNODDWJOILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-16(2)7-9-18(11-12-19-16)10-8-17-15(13-3-4-13)14-5-6-14/h13-15,17H,3-12H2,1-2H3.
What are the key properties of N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine?
N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine has a molecular weight of 282.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 107459702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).