1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane

C16H32N2 — CID 82245094

IUPAC1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H32N2/c1-13-9-10-17-11-12-18(13)15-7-5-14(6-8-15)16(2,3)4/h13-15,17H,5-12H2,1-4H3
InChIKeyNSEAUZKUAGMPDQ-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds1

About 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane

1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane (PubChem CID 82245094) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane
PubChem CID82245094
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane
SMILESCC1CCNCCN1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H32N2/c1-13-9-10-17-11-12-18(13)15-7-5-14(6-8-15)16(2,3)4/h13-15,17H,5-12H2,1-4H3
InChIKeyNSEAUZKUAGMPDQ-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-methyl-1,5-diazocane
CID 117014688
1-cyclopentyl-2-methyl-1,5-diazocane
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4-(2-methylpyrrolidin-1-yl)piperidine;dihydrochloride
CID 67478918
(2R)-1-cyclopentyl-2-methylpiperazine
CID 79002573
1-(4-tert-butylcyclohexyl)-2,2-dimethylpiperazine
CID 65462507
[1-(4-tert-butylcyclohexyl)-4-methylpiperidin-2-yl]methanamine
CID 103440748
1-(azetidin-3-yl)-4-tert-butylpiperidine
CID 62785369
1-tert-butylpiperidine;4-tert-butylpiperidine
CID 161268156
1-cyclohexyl-2-methylpiperazine;dihydrochloride
CID 53399295
1-(4-tert-butylcycloheptyl)-2,5-dimethylpiperazine
CID 65094925
1-(4-tert-butylcyclohexyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62275570
2-tert-butyl-1-cyclopentylpiperazine
CID 82936671

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane (CID 82245094) is 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane is CC1CCNCCN1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane?
The InChIKey is NSEAUZKUAGMPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-13-9-10-17-11-12-18(13)15-7-5-14(6-8-15)16(2,3)4/h13-15,17H,5-12H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane?
1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane has a molecular weight of 252.45 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-7-methyl-1,4-diazepane is sourced from PubChem (CID 82245094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).