2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C14H31N3O — CID 103188230

IUPAC2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(C(C)CN(C)C)C1(CN)CCCOCC1
InChIInChI=1S/C14H31N3O/c1-5-17(13(2)11-16(3)4)14(12-15)7-6-9-18-10-8-14/h13H,5-12,15H2,1-4H3
InChIKeyUTFNALYVZHYRJH-UHFFFAOYSA-N
MW257.42 g/mol
LogP1.16
Rot. Bonds6

About 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103188230) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103188230
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(C(C)CN(C)C)C1(CN)CCCOCC1
InChIInChI=1S/C14H31N3O/c1-5-17(13(2)11-16(3)4)14(12-15)7-6-9-18-10-8-14/h13H,5-12,15H2,1-4H3
InChIKeyUTFNALYVZHYRJH-UHFFFAOYSA-N
XLogP1.16
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine with MolForge

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Related Compounds

2-N-[1-(aminomethyl)cyclopropyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 106661407
4-(aminomethyl)-N-propan-2-yl-N-propyloxepan-4-amine
CID 65079379
2-N-[1-(aminomethyl)-4-ethylcycloheptyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188231
4-(aminomethyl)-N,N-bis(2-methylpropyl)oxepan-4-amine
CID 65079214
2-N-[1-(aminomethyl)-3-methylcyclohexyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188208
2-N-[3-(aminomethyl)-1-methylpiperidin-3-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188053
4-(aminomethyl)-N-butyl-N-methyloxepan-4-amine
CID 65078991
2-N-[1-(aminomethyl)-3-ethylcyclopentyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188191
4-(aminomethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyloxepan-4-amine
CID 105414221
4-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylethyl)oxepan-4-amine
CID 65079163
4-(aminomethyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)oxepan-4-amine
CID 65079502
4-(aminomethyl)-N-(cyclopentylmethyl)-N-methyloxepan-4-amine
CID 65079226

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103188230) is 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(C(C)CN(C)C)C1(CN)CCCOCC1.
What is the InChIKey of 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is UTFNALYVZHYRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-5-17(13(2)11-16(3)4)14(12-15)7-6-9-18-10-8-14/h13H,5-12,15H2,1-4H3.
What are the key properties of 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 257.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(aminomethyl)oxepan-4-yl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103188230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).