1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine

C17H18N2 — CID 98233743

IUPAC1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNC[C@@H]2[C@H]3Cc4ccccc4[C@H]23)nc1
InChIInChI=1S/C17H18N2/c1-2-7-14-12(5-1)9-15-16(17(14)15)11-18-10-13-6-3-4-8-19-13/h1-8,15-18H,9-11H2/t15-,16-,17+/m1/s1
InChIKeyKLPPSXGILJDLRS-ZACQAIPSSA-N
MW250.35 g/mol
LogP2.76
Rot. Bonds4

About 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine

1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 98233743) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID98233743
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNC[C@@H]2[C@H]3Cc4ccccc4[C@H]23)nc1
InChIInChI=1S/C17H18N2/c1-2-7-14-12(5-1)9-15-16(17(14)15)11-18-10-13-6-3-4-8-19-13/h1-8,15-18H,9-11H2/t15-,16-,17+/m1/s1
InChIKeyKLPPSXGILJDLRS-ZACQAIPSSA-N
XLogP2.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]pyrimidin-2-amine
CID 125132573
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-5-bromopyrimidin-2-amine
CID 133375697
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 79223198
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-(pyridin-2-ylmethyl)-1-(thian-4-yl)methanamine
CID 115625870
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-pyridin-2-ylpropan-2-one
CID 66417796
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 133375690
(3S,5R)-1-methyl-1-phenyl-4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-ium-3,5-diamine
CID 91036933
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-5-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 133383705
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine (CID 98233743) is 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CNC[C@@H]2[C@H]3Cc4ccccc4[C@H]23)nc1.
What is the InChIKey of 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is KLPPSXGILJDLRS-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H18N2/c1-2-7-14-12(5-1)9-15-16(17(14)15)11-18-10-13-6-3-4-8-19-13/h1-8,15-18H,9-11H2/t15-,16-,17+/m1/s1.
What are the key properties of 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine?
1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 250.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 98233743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).