1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine

C11H22N6 — CID 65073250

IUPAC1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCc2nn[nH]n2)CC1
InChIInChI=1S/C11H22N6/c1-9(2)17-6-3-4-10(5-7-17)12-8-11-13-15-16-14-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15,16)
InChIKeyDQBQUXSBWUHLLW-UHFFFAOYSA-N
MW238.34 g/mol
LogP0.55
Rot. Bonds4

About 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine

1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine (PubChem CID 65073250) has the molecular formula C11H22N6 and a molecular weight of 238.34 g/mol. Its IUPAC name is 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine
PubChem CID65073250
Molecular FormulaC11H22N6
Molecular Weight238.34 g/mol
Exact Mass238.19
IUPAC Name1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine
SMILESCC(C)N1CCCC(NCc2nn[nH]n2)CC1
InChIInChI=1S/C11H22N6/c1-9(2)17-6-3-4-10(5-7-17)12-8-11-13-15-16-14-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15,16)
InChIKeyDQBQUXSBWUHLLW-UHFFFAOYSA-N
XLogP0.55
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-propan-2-ylazepan-4-amine
CID 106391885
1-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)azepan-4-amine
CID 65073774
1-propan-2-yl-N-(1,3-thiazol-2-ylmethyl)azepan-4-amine
CID 65073726
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073424
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
3-cyclopropyl-N-(2H-tetrazol-5-ylmethyl)cyclohexan-1-amine
CID 64623375
2-[(1-propan-2-ylazepan-4-yl)amino]ethanol
CID 65074438
N-[(4-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65072733
2-methyl-1-[(1-propan-2-ylazepan-4-yl)amino]propan-2-ol
CID 65103038
N-[[2-(methoxymethyl)phenyl]methyl]-1-propan-2-ylazepan-4-amine
CID 65073415
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
N-octyl-1-propan-2-ylazepan-4-amine
CID 115566933

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine (CID 65073250) is 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine is CC(C)N1CCCC(NCc2nn[nH]n2)CC1.
What is the InChIKey of 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine?
The InChIKey is DQBQUXSBWUHLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6/c1-9(2)17-6-3-4-10(5-7-17)12-8-11-13-15-16-14-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15,16).
What are the key properties of 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine?
1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine has a molecular weight of 238.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-(2H-tetrazol-5-ylmethyl)azepan-4-amine is sourced from PubChem (CID 65073250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).