3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane

C14H28N2O — CID 114264833

IUPAC3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane
SMILESC=CCOC(C)CN1CCCNC(C(C)C)C1
InChIInChI=1S/C14H28N2O/c1-5-9-17-13(4)10-16-8-6-7-15-14(11-16)12(2)3/h5,12-15H,1,6-11H2,2-4H3
InChIKeyKHKSCDNVFWKBRI-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.90
Rot. Bonds6

About 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane

3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane (PubChem CID 114264833) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane
PubChem CID114264833
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane
SMILESC=CCOC(C)CN1CCCNC(C(C)C)C1
InChIInChI=1S/C14H28N2O/c1-5-9-17-13(4)10-16-8-6-7-15-14(11-16)12(2)3/h5,12-15H,1,6-11H2,2-4H3
InChIKeyKHKSCDNVFWKBRI-UHFFFAOYSA-N
XLogP1.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
1-(4-methoxybutyl)-3-propan-2-yl-1,4-diazepane
CID 64949735
1-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,4-diazepane
CID 114127972
1-(2-ethoxy-2-methylpropyl)-3-propan-2-yl-1,4-diazepane
CID 114944367
1-[(3S)-3-propan-2-ylpiperazin-1-yl]propan-2-amine
CID 130676072
(3S)-3-propan-2-yl-1-prop-2-ynylpiperazine
CID 130735647
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64856484
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-(3-methylpentan-3-yl)-3-propan-2-yl-1,4-diazepane
CID 106329785
4-methyl-2-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]morpholine
CID 79076926

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane (CID 114264833) is 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane is C=CCOC(C)CN1CCCNC(C(C)C)C1.
What is the InChIKey of 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane?
The InChIKey is KHKSCDNVFWKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-5-9-17-13(4)10-16-8-6-7-15-14(11-16)12(2)3/h5,12-15H,1,6-11H2,2-4H3.
What are the key properties of 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane?
3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane has a molecular weight of 240.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(2-prop-2-enoxypropyl)-1,4-diazepane is sourced from PubChem (CID 114264833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).