1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile

C20H42N4 — CID 176921090

IUPAC1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile
SMILESCC.CC(C)N1CCCC(C#N)CC1.CN1CCCC(C)(N)CC1
InChIInChI=1S/C10H18N2.C8H18N2.C2H6/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8(9)4-3-6-10(2)7-5-8;1-2/h9-10H,3-7H2,1-2H3;3-7,9H2,1-2H3;1-2H3
InChIKeyASWHNHQGAGRQAQ-UHFFFAOYSA-N
MW338.58 g/mol
LogP3.87
Rot. Bonds1

About 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile

1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile (PubChem CID 176921090) has the molecular formula C20H42N4 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile
PubChem CID176921090
Molecular FormulaC20H42N4
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC Name1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile
SMILESCC.CC(C)N1CCCC(C#N)CC1.CN1CCCC(C)(N)CC1
InChIInChI=1S/C10H18N2.C8H18N2.C2H6/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8(9)4-3-6-10(2)7-5-8;1-2/h9-10H,3-7H2,1-2H3;3-7,9H2,1-2H3;1-2H3
InChIKeyASWHNHQGAGRQAQ-UHFFFAOYSA-N
XLogP3.87
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile?
The IUPAC name of 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile (CID 176921090) is 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile.
What is the SMILES notation for 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile?
The canonical SMILES for 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile is CC.CC(C)N1CCCC(C#N)CC1.CN1CCCC(C)(N)CC1.
What is the InChIKey of 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile?
The InChIKey is ASWHNHQGAGRQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C8H18N2.C2H6/c1-9(2)12-6-3-4-10(8-11)5-7-12;1-8(9)4-3-6-10(2)7-5-8;1-2/h9-10H,3-7H2,1-2H3;3-7,9H2,1-2H3;1-2H3.
What are the key properties of 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile?
1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile has a molecular weight of 338.58 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylazepan-4-amine;ethane;1-propan-2-ylazepane-4-carbonitrile is sourced from PubChem (CID 176921090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).