3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane

C14H30N2O — CID 64949840

IUPAC3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane
SMILESCOCCC(C)N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C14H30N2O/c1-12(7-10-17-5)16-9-6-8-15-13(11-16)14(2,3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyMUALYRDILMNDTP-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.12
Rot. Bonds4

About 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane

3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane (PubChem CID 64949840) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane
PubChem CID64949840
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane
SMILESCOCCC(C)N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C14H30N2O/c1-12(7-10-17-5)16-9-6-8-15-13(11-16)14(2,3)4/h12-13,15H,6-11H2,1-5H3
InChIKeyMUALYRDILMNDTP-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Tert-butyl-7-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64869235
3-Tert-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
CID 64871498
3-(2-Methoxyethyl)-1-methyl-1,4-diazepane
CID 23090165
6-(2-Methoxyethyl)-1-methyl-1,4-diazepane
CID 23090241
2-(2-Methoxyethyl)-1,4-diazepane
CID 23090487
2-(2-Methoxyethyl)-1-methyl-1,4-diazepane
CID 23090557
1-(3-Methoxypropyl)-3-methyl-1,4-diazepane
CID 64858809
1-(6,6-dimethyl-1,4-oxazepan-5-yl)-N-methylmethanamine
CID 123707840
3-Methyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol
CID 134244111
2,3-Dimethyl-3-(6,6,7-trimethyl-1,4-diazepan-1-yl)butan-1-ol
CID 137439202
(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
CID 162375355
(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane
CID 162494791

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane (CID 64949840) is 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane is COCCC(C)N1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane?
The InChIKey is MUALYRDILMNDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(7-10-17-5)16-9-6-8-15-13(11-16)14(2,3)4/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane?
3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methoxybutan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64949840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).