N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine

C14H30N2S — CID 107459657

IUPACN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCN1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-5-6-13(2)15-8-10-16-9-7-14(3,4)17-12-11-16/h13,15H,5-12H2,1-4H3
InChIKeyGKZAOVFZFJKSRN-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds6

About N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine (PubChem CID 107459657) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
PubChem CID107459657
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine
SMILESCCCC(C)NCCN1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-5-6-13(2)15-8-10-16-9-7-14(3,4)17-12-11-16/h13,15H,5-12H2,1-4H3
InChIKeyGKZAOVFZFJKSRN-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Piperidin-1-ylmethyl)-1,4-thiazepane
CID 71300289
1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 107453267
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 107453544
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 107456175
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107459659
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-1,1,1-trifluoropentan-3-amine
CID 113961325
N~1~-1,4-dithiepan-6-yl-N~2~,N~2~-dimethylpentane-1,2-diamine
CID 56715088
4-Piperidin-3-yl-1,4-thiazepane
CID 61684982
N,N-dimethyl-3-[(propan-2-ylamino)methyl]thiolan-3-amine
CID 115906079
3-Methyl-3-(1,4-thiazepan-4-yl)pentan-2-amine
CID 123691863
5,5-Dimethyl-7-methylsulfanyl-1,4-diazepane
CID 124002450

Frequently Asked Questions

What is the IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine (CID 107459657) is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine is CCCC(C)NCCN1CCSC(C)(C)CC1.
What is the InChIKey of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine?
The InChIKey is GKZAOVFZFJKSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-5-6-13(2)15-8-10-16-9-7-14(3,4)17-12-11-16/h13,15H,5-12H2,1-4H3.
What are the key properties of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine?
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine has a molecular weight of 258.47 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-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]pentan-2-amine is sourced from PubChem (CID 107459657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).