1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine

C15H29N — CID 140960262

IUPAC1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=C(C(C)C)CN(C(C)C)CCC1
InChIInChI=1S/C15H29N/c1-11(2)14-8-7-9-16(13(5)6)10-15(14)12(3)4/h11-13H,7-10H2,1-6H3
InChIKeyVAAHFZWEWFRUCG-UHFFFAOYSA-N
MW223.40 g/mol
LogP4.10
Rot. Bonds3

About 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine

1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine (PubChem CID 140960262) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine
PubChem CID140960262
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine
SMILESCC(C)C1=C(C(C)C)CN(C(C)C)CCC1
InChIInChI=1S/C15H29N/c1-11(2)14-8-7-9-16(13(5)6)10-15(14)12(3)4/h11-13H,7-10H2,1-6H3
InChIKeyVAAHFZWEWFRUCG-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2,3-dimethyl-4,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 139318274
5-Butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 139501108
3-Fluoro-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496550
(3R)-3-fluoro-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496573
2-(Fluoromethyl)-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496656
(2S)-2-(fluoromethyl)-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496664
(3S)-3-fluoro-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496829
(2R)-2-(fluoromethyl)-1-methyl-5-propan-2-yl-2,3,4,7-tetrahydroazepine
CID 172496831
5-fluoro-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 174282058
(4E)-4-(1-fluoroethylidene)-1,2-di(propan-2-yl)pyrrolidine
CID 175612304
(2S,3R,6S)-1-cyclohexyl-2,3-diethyl-4,5,6-trimethyl-3,6-dihydro-2H-pyridine
CID 134947514
1,4-Di(propan-2-yl)-2,3,6,7-tetrahydroazepine
CID 21025349

Frequently Asked Questions

What is the IUPAC name of 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine (CID 140960262) is 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine is CC(C)C1=C(C(C)C)CN(C(C)C)CCC1.
What is the InChIKey of 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine?
The InChIKey is VAAHFZWEWFRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-11(2)14-8-7-9-16(13(5)6)10-15(14)12(3)4/h11-13H,7-10H2,1-6H3.
What are the key properties of 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine?
1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine has a molecular weight of 223.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-tri(propan-2-yl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 140960262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).