1-[[(2S)-pyrrolidin-2-yl]methyl]azepane

C11H22N2 — CID 7141618

IUPAC1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
SMILESC1CCCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C11H22N2/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11/h11-12H,1-10H2/t11-/m0/s1
InChIKeyGVAJTFQLOLODFH-NSHDSACASA-N
MW182.31 g/mol
LogP1.61
Rot. Bonds2

About 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane

1-[[(2S)-pyrrolidin-2-yl]methyl]azepane (PubChem CID 7141618) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
PubChem CID7141618
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1-[[(2S)-pyrrolidin-2-yl]methyl]azepane
SMILESC1CCCN(C[C@@H]2CCCN2)CC1
InChIInChI=1S/C11H22N2/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11/h11-12H,1-10H2/t11-/m0/s1
InChIKeyGVAJTFQLOLODFH-NSHDSACASA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Hexahydro-1H-azepine-1-ethanamine
CID 40002
Azepan-3-amine
CID 2756445
(S)-N-Ethyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 7141622
3-Methyl-3,8-diazabicyclo(3.2.1)octane
CID 12378900
octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 13667320
N-(2-pyrrolidin-1-ylethyl)cyclohexanamine
CID 43181622
1-[3-(Pyrrolidin-1-yl)propyl]-1,4-diazepane
CID 2737251
N-(3-Azepanyl)-N-methylamine
CID 2756577
2-Pyrrolidin-1-ylmethyl-piperidine
CID 2760541
N-Ethyl-N-[(2R)-2-pyrrolidinylmethyl]ethanamine
CID 7141624
(S)-(1-propylpyrrolidin-2-yl)methanamine
CID 12829005
[(2S)-1-butylpyrrolidin-2-yl]methanamine
CID 12829008

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The IUPAC name of 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane (CID 7141618) is 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane.
What is the SMILES notation for 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The canonical SMILES for 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane is C1CCCN(C[C@@H]2CCCN2)CC1.
What is the InChIKey of 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
The InChIKey is GVAJTFQLOLODFH-NSHDSACASA-N. The full InChI is InChI=1S/C11H22N2/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11/h11-12H,1-10H2/t11-/m0/s1.
What are the key properties of 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane?
1-[[(2S)-pyrrolidin-2-yl]methyl]azepane has a molecular weight of 182.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-pyrrolidin-2-yl]methyl]azepane is sourced from PubChem (CID 7141618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).