4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine

C14H29N3O2S — CID 65078367

IUPAC4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine
SMILESCCN1CCCC(CN)(N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H29N3O2S/c1-3-17-8-4-6-14(12-15,7-9-17)16(2)13-5-10-20(18,19)11-13/h13H,3-12,15H2,1-2H3
InChIKeyQQEUGUYXBWTTIK-UHFFFAOYSA-N
MW303.47 g/mol
LogP0.31
Rot. Bonds4

About 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine

4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine (PubChem CID 65078367) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine
PubChem CID65078367
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC Name4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine
SMILESCCN1CCCC(CN)(N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H29N3O2S/c1-3-17-8-4-6-14(12-15,7-9-17)16(2)13-5-10-20(18,19)11-13/h13H,3-12,15H2,1-2H3
InChIKeyQQEUGUYXBWTTIK-UHFFFAOYSA-N
XLogP0.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-1-ethyl-N-methyl-N-(1-methylpiperidin-4-yl)azepan-4-amine
CID 65078650
N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648656
4-(aminomethyl)-N-cyclopropyl-1-ethyl-N-methylpiperidin-4-amine
CID 43264813
N-[1-(aminomethyl)-3-ethylcyclopentyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 64501186
3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methyloxolan-3-amine
CID 63335117
N-[1-(aminomethyl)-3-(2-methylpropyl)cyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107428952
4-(aminomethyl)-N-methyl-N-(4-methylcyclohexyl)-1-propylazepan-4-amine
CID 65078813
4-(aminomethyl)-1-ethyl-N-methyl-N-(oxolan-3-yl)piperidin-4-amine
CID 82735423
4-(aminomethyl)-1-ethyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]azepan-4-amine
CID 65076127
N-[1-(aminomethyl)cyclobutyl]-N,1-dimethylpiperidin-4-amine
CID 79520724
N-[1-(aminomethyl)-2-methylcyclohexyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648675
3-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-N,5,5-trimethylthian-3-amine
CID 79958421

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine (CID 65078367) is 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine is CCN1CCCC(CN)(N(C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine?
The InChIKey is QQEUGUYXBWTTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-3-17-8-4-6-14(12-15,7-9-17)16(2)13-5-10-20(18,19)11-13/h13H,3-12,15H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine?
4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine has a molecular weight of 303.47 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylazepan-4-amine is sourced from PubChem (CID 65078367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).