2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine

C9H21N3 — CID 115102298

IUPAC2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine
SMILESCC1CN(CCN)CCCN1C
InChIInChI=1S/C9H21N3/c1-9-8-12(7-4-10)6-3-5-11(9)2/h9H,3-8,10H2,1-2H3
InChIKeyMHXQUGCGGXBSPG-UHFFFAOYSA-N
MW171.29 g/mol
LogP-0.03
Rot. Bonds2

About 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine

2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine (PubChem CID 115102298) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine
PubChem CID115102298
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine
SMILESCC1CN(CCN)CCCN1C
InChIInChI=1S/C9H21N3/c1-9-8-12(7-4-10)6-3-5-11(9)2/h9H,3-8,10H2,1-2H3
InChIKeyMHXQUGCGGXBSPG-UHFFFAOYSA-N
XLogP-0.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine?
The IUPAC name of 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine (CID 115102298) is 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine?
The canonical SMILES for 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine is CC1CN(CCN)CCCN1C.
What is the InChIKey of 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine?
The InChIKey is MHXQUGCGGXBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-9-8-12(7-4-10)6-3-5-11(9)2/h9H,3-8,10H2,1-2H3.
What are the key properties of 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine?
2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine has a molecular weight of 171.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-1,4-diazepan-1-yl)ethanamine is sourced from PubChem (CID 115102298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).