1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane

C19H42N4 — CID 168909759

IUPAC1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCNC[C@@H]1C.CC1CN(C(C)C)CCCN1C
InChIInChI=1S/C10H22N2.C9H20N2/c1-9(2)12-7-5-6-11(4)10(3)8-12;1-8(2)11-6-4-5-10-7-9(11)3/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3/t;9-/m.0/s1
InChIKeyUMZIBKPUBONNAO-NPULLEENSA-N
MW326.57 g/mol
LogP2.50
Rot. Bonds2

About 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane

1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane (PubChem CID 168909759) has the molecular formula C19H42N4 and a molecular weight of 326.57 g/mol. Its IUPAC name is 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane
PubChem CID168909759
Molecular FormulaC19H42N4
Molecular Weight326.57 g/mol
Exact Mass326.34
IUPAC Name1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCNC[C@@H]1C.CC1CN(C(C)C)CCCN1C
InChIInChI=1S/C10H22N2.C9H20N2/c1-9(2)12-7-5-6-11(4)10(3)8-12;1-8(2)11-6-4-5-10-7-9(11)3/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3/t;9-/m.0/s1
InChIKeyUMZIBKPUBONNAO-NPULLEENSA-N
XLogP2.50
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane?
The IUPAC name of 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane (CID 168909759) is 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane is CC(C)N1CCCNC[C@@H]1C.CC1CN(C(C)C)CCCN1C.
What is the InChIKey of 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane?
The InChIKey is UMZIBKPUBONNAO-NPULLEENSA-N. The full InChI is InChI=1S/C10H22N2.C9H20N2/c1-9(2)12-7-5-6-11(4)10(3)8-12;1-8(2)11-6-4-5-10-7-9(11)3/h9-10H,5-8H2,1-4H3;8-10H,4-7H2,1-3H3/t;9-/m.0/s1.
What are the key properties of 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane?
1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane has a molecular weight of 326.57 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-propan-2-yl-1,4-diazepane;(2S)-2-methyl-1-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 168909759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).