ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine

C22H48N4 — CID 177033589

IUPACethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine
SMILESCC.CC.CC(C)N1CCCC(C)(N)CC1.CN1CCCC(C#N)CC1
InChIInChI=1S/C10H22N2.C8H14N2.2C2H6/c1-9(2)12-7-4-5-10(3,11)6-8-12;1-10-5-2-3-8(7-9)4-6-10;2*1-2/h9H,4-8,11H2,1-3H3;8H,2-6H2,1H3;2*1-2H3
InChIKeyUGHCZGYBUAKNMI-UHFFFAOYSA-N
MW368.65 g/mol
LogP4.89
Rot. Bonds1

About ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine

ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine (PubChem CID 177033589) has the molecular formula C22H48N4 and a molecular weight of 368.65 g/mol. Its IUPAC name is ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound Nameethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine
PubChem CID177033589
Molecular FormulaC22H48N4
Molecular Weight368.65 g/mol
Exact Mass368.39
IUPAC Nameethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine
SMILESCC.CC.CC(C)N1CCCC(C)(N)CC1.CN1CCCC(C#N)CC1
InChIInChI=1S/C10H22N2.C8H14N2.2C2H6/c1-9(2)12-7-4-5-10(3,11)6-8-12;1-10-5-2-3-8(7-9)4-6-10;2*1-2/h9H,4-8,11H2,1-3H3;8H,2-6H2,1H3;2*1-2H3
InChIKeyUGHCZGYBUAKNMI-UHFFFAOYSA-N
XLogP4.89
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine?
The IUPAC name of ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine (CID 177033589) is ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine?
The canonical SMILES for ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine is CC.CC.CC(C)N1CCCC(C)(N)CC1.CN1CCCC(C#N)CC1.
What is the InChIKey of ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine?
The InChIKey is UGHCZGYBUAKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C8H14N2.2C2H6/c1-9(2)12-7-4-5-10(3,11)6-8-12;1-10-5-2-3-8(7-9)4-6-10;2*1-2/h9H,4-8,11H2,1-3H3;8H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine?
ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine has a molecular weight of 368.65 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylazepane-4-carbonitrile;4-methyl-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 177033589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).