5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine

C11H16ClN3 — CID 90137031

IUPAC5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(N[C@@H](C)CC)C(Cl)=CN=C1N
InChIInChI=1S/C11H16ClN3/c1-4-8(3)15-10-5-7(2)11(13)14-6-9(10)12/h5-6,8,15H,2,4H2,1,3H3,(H2,13,14)/t8-/m0/s1
InChIKeyZEBVTWCNUJYXKP-QMMMGPOBSA-N
MW225.72 g/mol
LogP2.27
Rot. Bonds3

About 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine

5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine (PubChem CID 90137031) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine.

Molecular Properties

Compound Name5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine
PubChem CID90137031
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(N[C@@H](C)CC)C(Cl)=CN=C1N
InChIInChI=1S/C11H16ClN3/c1-4-8(3)15-10-5-7(2)11(13)14-6-9(10)12/h5-6,8,15H,2,4H2,1,3H3,(H2,13,14)/t8-/m0/s1
InChIKeyZEBVTWCNUJYXKP-QMMMGPOBSA-N
XLogP2.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine?
The IUPAC name of 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine (CID 90137031) is 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine.
What is the SMILES notation for 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine?
The canonical SMILES for 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine is C=C1C=C(N[C@@H](C)CC)C(Cl)=CN=C1N.
What is the InChIKey of 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine?
The InChIKey is ZEBVTWCNUJYXKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-4-8(3)15-10-5-7(2)11(13)14-6-9(10)12/h5-6,8,15H,2,4H2,1,3H3,(H2,13,14)/t8-/m0/s1.
What are the key properties of 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine?
5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine has a molecular weight of 225.72 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2S)-butan-2-yl]-6-chloro-3-methylideneazepine-2,5-diamine is sourced from PubChem (CID 90137031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).