(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane

C14H30N2 — CID 171587505

IUPAC(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
SMILESCN1CC[C@@H](C(C)(C)C)N(C(C)(C)C)CC1
InChIInChI=1S/C14H30N2/c1-13(2,3)12-8-9-15(7)10-11-16(12)14(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1
InChIKeyZEIRYPHJOYBFEU-LBPRGKRZSA-N
MW226.41 g/mol
LogP2.84
Rot. Bonds

About (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane

(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane (PubChem CID 171587505) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
PubChem CID171587505
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
SMILESCN1CC[C@@H](C(C)(C)C)N(C(C)(C)C)CC1
InChIInChI=1S/C14H30N2/c1-13(2,3)12-8-9-15(7)10-11-16(12)14(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1
InChIKeyZEIRYPHJOYBFEU-LBPRGKRZSA-N
XLogP2.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-4,5-ditert-butyl-1,4-thiazepane
CID 171587771
bis(1,2-ditert-butylpiperidine);1,2-ditert-butylpyrrolidine;ethane;methane;sulfane
CID 159802433
(2R)-1-tert-butyl-2-methylpyrrolidine;(2S)-1-tert-butyl-2-methylpyrrolidine;1,2-ditert-butylpyrrolidine;ethane
CID 163972140
1-[2-(1-tert-butylazetidin-2-yl)propan-2-yl]pyrrolidine
CID 166966124
7,8-ditert-butyl-2-methyl-2,8-diazaspiro[4.5]decane
CID 172515504
1-tert-butyl-4-methyl-2-(trideuteriomethyl)piperazine
CID 170533274
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
2-tert-butyl-1-(2,2-dimethylpropyl)azetidine
CID 177261232
tert-butylcyclohexane;4-tert-butyl-1-methylpiperidine
CID 162008931
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 160676228
1,2-ditert-butylpiperidin-4-one
CID 158896835

Frequently Asked Questions

What is the IUPAC name of (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane?
The IUPAC name of (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane (CID 171587505) is (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane.
What is the SMILES notation for (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane?
The canonical SMILES for (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane is CN1CC[C@@H](C(C)(C)C)N(C(C)(C)C)CC1.
What is the InChIKey of (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane?
The InChIKey is ZEIRYPHJOYBFEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H30N2/c1-13(2,3)12-8-9-15(7)10-11-16(12)14(4,5)6/h12H,8-11H2,1-7H3/t12-/m0/s1.
What are the key properties of (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane?
(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane has a molecular weight of 226.41 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane is sourced from PubChem (CID 171587505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).