trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride

C20H27Cl2N3 — CID 135351491

IUPACtrans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NCc1cccnc1CN.Cl.Cl
InChIInChI=1S/C20H25N3.2ClH/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21;;/h3-11,18-19,23H,2,12-14,21H2,1H3;2*1H/b16-11+;;/t18-,19+;;/m1../s1
InChIKeyIODIUBDUAQMAAY-TZZTVYGJSA-N
MW380.36 g/mol
LogP4.36
Rot. Bonds7

About trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride

trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride (PubChem CID 135351491) has the molecular formula C20H27Cl2N3 and a molecular weight of 380.36 g/mol. Its IUPAC name is trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
PubChem CID135351491
Molecular FormulaC20H27Cl2N3
Molecular Weight380.36 g/mol
Exact Mass379.16
IUPAC Nametrans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NCc1cccnc1CN.Cl.Cl
InChIInChI=1S/C20H25N3.2ClH/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21;;/h3-11,18-19,23H,2,12-14,21H2,1H3;2*1H/b16-11+;;/t18-,19+;;/m1../s1
InChIKeyIODIUBDUAQMAAY-TZZTVYGJSA-N
XLogP4.36
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 122650162
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
N-[[1-(azetidin-3-yl)pyrazol-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 138677759
N-[[2-(aminomethyl)-3-pyridinyl]methyl]aniline
CID 105466958
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
CID 122641223
[3-[(dimethylamino)methyl]-2-pyridinyl]methanamine
CID 62893638
1-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
CID 138711461
2-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine
CID 122649863
2-ethyl-N-[(3-ethyl-2-pyridinyl)methyl]cyclopentan-1-amine
CID 113483486

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The IUPAC name of trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride (CID 135351491) is trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride.
What is the SMILES notation for trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The canonical SMILES for trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride is CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NCc1cccnc1CN.Cl.Cl.
What is the InChIKey of trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The InChIKey is IODIUBDUAQMAAY-TZZTVYGJSA-N. The full InChI is InChI=1S/C20H25N3.2ClH/c1-2-16(11-15-7-4-3-5-8-15)18-12-19(18)23-14-17-9-6-10-22-20(17)13-21;;/h3-11,18-19,23H,2,12-14,21H2,1H3;2*1H/b16-11+;;/t18-,19+;;/m1../s1.
What are the key properties of trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride has a molecular weight of 380.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 135351491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).