(3S)-azepan-3-amine;dihydrochloride

C6H16Cl2N2 — CID 52952863

IUPAC(3S)-azepan-3-amine;dihydrochloride
SMILESCl.Cl.N[C@H]1CCCCNC1
InChIInChI=1S/C6H14N2.2ClH/c7-6-3-1-2-4-8-5-6;;/h6,8H,1-5,7H2;2*1H/t6-;;/m0../s1
InChIKeyUGXGMLAGNPGHSA-ILKKLZGPSA-N
MW187.11 g/mol
LogP0.93
Rot. Bonds

About (3S)-azepan-3-amine;dihydrochloride

(3S)-azepan-3-amine;dihydrochloride (PubChem CID 52952863) has the molecular formula C6H16Cl2N2 and a molecular weight of 187.11 g/mol. Its IUPAC name is (3S)-azepan-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S)-azepan-3-amine;dihydrochloride
PubChem CID52952863
Molecular FormulaC6H16Cl2N2
Molecular Weight187.11 g/mol
Exact Mass186.07
IUPAC Name(3S)-azepan-3-amine;dihydrochloride
SMILESCl.Cl.N[C@H]1CCCCNC1
InChIInChI=1S/C6H14N2.2ClH/c7-6-3-1-2-4-8-5-6;;/h6,8H,1-5,7H2;2*1H/t6-;;/m0../s1
InChIKeyUGXGMLAGNPGHSA-ILKKLZGPSA-N
XLogP0.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-azepan-3-amine
CID 7145038
piperidin-3-amine;hydrate
CID 90355910
(3S)-piperidin-3-amine;hydrate
CID 90355913
(4S)-azocan-4-amine;methane;hydrochloride
CID 173145550
azepan-4-amine;dihydrochloride
CID 118989390
cyclopentanamine;ethane;2-methylpropane;piperidine
CID 143306157
piperidin-4-amine;piperidine
CID 172695620
piperidin-3-ylmethanamine;trihydrochloride
CID 69122569
3-methylazepane
CID 14291801
3-azabicyclo[6.6.6]icosane
CID 91578749
(3S)-N,N-dimethylazepan-3-amine;dihydrochloride
CID 170898378
3-ethylazonane
CID 154533924

Frequently Asked Questions

What is the IUPAC name of (3S)-azepan-3-amine;dihydrochloride?
The IUPAC name of (3S)-azepan-3-amine;dihydrochloride (CID 52952863) is (3S)-azepan-3-amine;dihydrochloride.
What is the SMILES notation for (3S)-azepan-3-amine;dihydrochloride?
The canonical SMILES for (3S)-azepan-3-amine;dihydrochloride is Cl.Cl.N[C@H]1CCCCNC1.
What is the InChIKey of (3S)-azepan-3-amine;dihydrochloride?
The InChIKey is UGXGMLAGNPGHSA-ILKKLZGPSA-N. The full InChI is InChI=1S/C6H14N2.2ClH/c7-6-3-1-2-4-8-5-6;;/h6,8H,1-5,7H2;2*1H/t6-;;/m0../s1.
What are the key properties of (3S)-azepan-3-amine;dihydrochloride?
(3S)-azepan-3-amine;dihydrochloride has a molecular weight of 187.11 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-azepan-3-amine;dihydrochloride is sourced from PubChem (CID 52952863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).