N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine

C14H30N2S — CID 62270235

IUPACN,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
SMILESCCNCC(CC)(CC)CN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-4-14(5-2,12-15-6-3)13-16-8-7-10-17-11-9-16/h15H,4-13H2,1-3H3
InChIKeyZKZYWIBDVAZPJL-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds7

About N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine

N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine (PubChem CID 62270235) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
PubChem CID62270235
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine
SMILESCCNCC(CC)(CC)CN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-4-14(5-2,12-15-6-3)13-16-8-7-10-17-11-9-16/h15H,4-13H2,1-3H3
InChIKeyZKZYWIBDVAZPJL-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-ethyl-2-(thiomorpholin-4-ylmethyl)butan-1-amine
CID 62263810
N,2-diethyl-2-(1,4-oxazepan-4-ylmethyl)butan-1-amine
CID 62974610
3-(1,4-thiazepan-4-ylmethyl)pentan-3-amine
CID 79813676
N-ethyl-2-methyl-2-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62271130
2-(3-azaspiro[5.5]undecan-3-ylmethyl)-N,2-diethylbutan-1-amine
CID 63494890
N-ethyl-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419848
N,2-diethyl-2-[(4-ethylpiperidin-1-yl)methyl]butan-1-amine
CID 62259717
2-[(4-cyclopropylpiperazin-1-yl)methyl]-N,2-diethylbutan-1-amine
CID 55056218
2-ethyl-N-(2-methylpropyl)-2-(pyrrolidin-1-ylmethyl)butan-1-amine
CID 55051897
N,2-diethyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]butan-1-amine
CID 107395092
2,2-dimethyl-3-(1,4-thiazepan-4-yl)propanal
CID 62277230
N,2-diethyl-2-[(3-methylpyrrolidin-1-yl)methyl]butan-1-amine
CID 62257771

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The IUPAC name of N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine (CID 62270235) is N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine.
What is the SMILES notation for N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The canonical SMILES for N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine is CCNCC(CC)(CC)CN1CCCSCC1.
What is the InChIKey of N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
The InChIKey is ZKZYWIBDVAZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-14(5-2,12-15-6-3)13-16-8-7-10-17-11-9-16/h15H,4-13H2,1-3H3.
What are the key properties of N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine?
N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-2-(1,4-thiazepan-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 62270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).