2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine

C12H27N3 — CID 83821358

IUPAC2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine
SMILESCCN(C(C)CN)C1CCCN(C)CC1
InChIInChI=1S/C12H27N3/c1-4-15(11(2)10-13)12-6-5-8-14(3)9-7-12/h11-12H,4-10,13H2,1-3H3
InChIKeyMCSMMAGOTPLTDR-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.14
Rot. Bonds4

About 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine

2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine (PubChem CID 83821358) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine
PubChem CID83821358
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine
SMILESCCN(C(C)CN)C1CCCN(C)CC1
InChIInChI=1S/C12H27N3/c1-4-15(11(2)10-13)12-6-5-8-14(3)9-7-12/h11-12H,4-10,13H2,1-3H3
InChIKeyMCSMMAGOTPLTDR-UHFFFAOYSA-N
XLogP1.14
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-cyclohexyl-2-N-ethylpropane-1,2-diamine
CID 16784373
ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate
CID 171564870
2-N-cyclopentyl-1-N,2-N-diethylpropane-1,2-diamine
CID 62421955
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]cyclobutanamine
CID 171564907
N-butan-2-yl-N-ethylcyclopropanamine
CID 123791449
2-N-cyclopentyl-2-N-propan-2-ylpropane-1,2-diamine
CID 83817405
3-amino-2-[cyclohexyl(ethyl)amino]propan-1-ol
CID 104710791
N,N-dimethyl-1-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 82406005
2-[2-(diethylaminomethyl)piperidin-1-yl]propan-1-amine
CID 57073936
N-ethyl-1-methyl-N-(piperidin-4-ylmethyl)azepan-4-amine
CID 79715823
2-methylbutane;N,N,1-trimethylpiperidin-4-amine
CID 142525400
N-ethyl-N-propan-2-ylcyclohexanamine;iodomethane
CID 143070375

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine?
The IUPAC name of 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine (CID 83821358) is 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine is CCN(C(C)CN)C1CCCN(C)CC1.
What is the InChIKey of 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine?
The InChIKey is MCSMMAGOTPLTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-4-15(11(2)10-13)12-6-5-8-14(3)9-7-12/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine?
2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(1-methylazepan-4-yl)propane-1,2-diamine is sourced from PubChem (CID 83821358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).