4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H18N2 — CID 18428478

IUPAC4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)C1CCN=C(N)CC1
InChIInChI=1S/C9H18N2/c1-7(2)8-3-4-9(10)11-6-5-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyMJRAVYLKDZSSHB-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.80
Rot. Bonds1

About 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine

4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 18428478) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID18428478
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)C1CCN=C(N)CC1
InChIInChI=1S/C9H18N2/c1-7(2)8-3-4-9(10)11-6-5-8/h7-8H,3-6H2,1-2H3,(H2,10,11)
InChIKeyMJRAVYLKDZSSHB-UHFFFAOYSA-N
XLogP1.80
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 18428478) is 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)C1CCN=C(N)CC1.
What is the InChIKey of 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is MJRAVYLKDZSSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-7(2)8-3-4-9(10)11-6-5-8/h7-8H,3-6H2,1-2H3,(H2,10,11).
What are the key properties of 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 154.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 18428478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).