3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine

C15H32N2OS — CID 79958837

IUPAC3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine
SMILESCCC(C)N(CCOC)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C15H32N2OS/c1-6-13(2)17(7-8-18-5)15(10-16)9-14(3,4)11-19-12-15/h13H,6-12,16H2,1-5H3
InChIKeyJWNUFVXMIJZHPQ-UHFFFAOYSA-N
MW288.50 g/mol
LogP2.59
Rot. Bonds7

About 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine

3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine (PubChem CID 79958837) has the molecular formula C15H32N2OS and a molecular weight of 288.50 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine
PubChem CID79958837
Molecular FormulaC15H32N2OS
Molecular Weight288.50 g/mol
Exact Mass288.22
IUPAC Name3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine
SMILESCCC(C)N(CCOC)C1(CN)CSCC(C)(C)C1
InChIInChI=1S/C15H32N2OS/c1-6-13(2)17(7-8-18-5)15(10-16)9-14(3,4)11-19-12-15/h13H,6-12,16H2,1-5H3
InChIKeyJWNUFVXMIJZHPQ-UHFFFAOYSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N,N-bis(2-methoxyethyl)-5,5-dimethylthian-3-amine
CID 79958506
8-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)spiro[4.5]decan-8-amine
CID 114818099
3-(aminomethyl)-N,5,5-trimethyl-N-propylthian-3-amine
CID 79958584
1-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-4-propylcycloheptan-1-amine
CID 65088706
1-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64757009
3-(aminomethyl)-N-(2-methoxyethyl)-5-methyl-N-pentan-3-ylthiolan-3-amine
CID 79949986
1-(aminomethyl)-3,3-dimethyl-N-propan-2-yl-N-propylcyclopentan-1-amine
CID 80705046
1-(aminomethyl)-N-butan-2-yl-N-butyl-4,4-dimethylcycloheptan-1-amine
CID 65087976
3-(aminomethyl)-N-(2-methoxyethyl)-N-methylthian-3-amine
CID 62872376
3-(aminomethyl)-N-cyclopentyl-N,5,5-trimethylthian-3-amine
CID 79958338
3-(aminomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-1,1-dioxothian-3-amine
CID 63922458
1-(aminomethyl)-N-ethyl-N-(2-methoxyethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 61448592

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine (CID 79958837) is 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine is CCC(C)N(CCOC)C1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine?
The InChIKey is JWNUFVXMIJZHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2OS/c1-6-13(2)17(7-8-18-5)15(10-16)9-14(3,4)11-19-12-15/h13H,6-12,16H2,1-5H3.
What are the key properties of 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine?
3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine has a molecular weight of 288.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).