1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane

C14H30N2O — CID 103016685

IUPAC1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane
SMILESCOC(C)(C)CCN1CCCNC(C(C)C)C1
InChIInChI=1S/C14H30N2O/c1-12(2)13-11-16(9-6-8-15-13)10-7-14(3,4)17-5/h12-13,15H,6-11H2,1-5H3
InChIKeyISBYJNPJFHWYAU-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.12
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane

1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 103016685) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane
PubChem CID103016685
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane
SMILESCOC(C)(C)CCN1CCCNC(C(C)C)C1
InChIInChI=1S/C14H30N2O/c1-12(2)13-11-16(9-6-8-15-13)10-7-14(3,4)17-5/h12-13,15H,6-11H2,1-5H3
InChIKeyISBYJNPJFHWYAU-UHFFFAOYSA-N
XLogP2.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

6-(Methoxymethyl)-1-methyl-1,4-diazepane
CID 23090605
1-(3-Methoxypropyl)-3-methyl-1,4-diazepane
CID 64858809
(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
CID 162375355
Ethane;1-(3-methoxypropyl)-3-methyl-1,4-diazepane
CID 166533373
ethane;3-ethyl-6-methyl-N-propyl-1,3-oxazepan-5-amine
CID 168995705
6-(Methoxymethyl)-2-methyl-1,4-diazepane
CID 171505824
1-Tert-butyl-6-methoxy-6-methyl-2-propan-2-yl-1,4-diazepane
CID 175613593
N-(3-methoxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 55088845
1-(4-Methoxy-4-methylpentan-2-yl)-1,4-diazepane
CID 61058092
2-N-(3-methoxypropyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61477124
1-(3-Ethoxypropyl)-5-methyl-1,4-diazepane
CID 61550016
1-(3-Methoxypropyl)-6-methyl-1,4-diazepane
CID 61550019

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane (CID 103016685) is 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane is COC(C)(C)CCN1CCCNC(C(C)C)C1.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is ISBYJNPJFHWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(2)13-11-16(9-6-8-15-13)10-7-14(3,4)17-5/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane?
1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 103016685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).