2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride

C18H30Cl2N2 — CID 135351344

IUPAC2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC(C)(C)CN.Cl.Cl
InChIInChI=1S/C18H28N2.2ClH/c1-4-15(10-14-8-6-5-7-9-14)16-11-17(16)20-13-18(2,3)12-19;;/h5-10,16-17,20H,4,11-13,19H2,1-3H3;2*1H/b15-10+;;/t16-,17+;;/m0../s1
InChIKeyDMEONRQEEFEZMD-ZQZMTFNBSA-N
MW345.36 g/mol
LogP4.29
Rot. Bonds7

About 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride

2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride (PubChem CID 135351344) has the molecular formula C18H30Cl2N2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
PubChem CID135351344
Molecular FormulaC18H30Cl2N2
Molecular Weight345.36 g/mol
Exact Mass344.18
IUPAC Name2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC(C)(C)CN.Cl.Cl
InChIInChI=1S/C18H28N2.2ClH/c1-4-15(10-14-8-6-5-7-9-14)16-11-17(16)20-13-18(2,3)12-19;;/h5-10,16-17,20H,4,11-13,19H2,1-3H3;2*1H/b15-10+;;/t16-,17+;;/m0../s1
InChIKeyDMEONRQEEFEZMD-ZQZMTFNBSA-N
XLogP4.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 122641422
N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
CID 138677733
N-[[2-(aminomethyl)-1,3-oxazol-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
CID 135351406
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
trans-(1S,2R)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
CID 135351491
trans-(1R,2S)-N-[(3-methylazetidin-3-yl)methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 122648914
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
trans-(1R,2S)-N-[[2-(aminomethyl)-3-pyridinyl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 122650162
[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641260
[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
1-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122641119

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride (CID 135351344) is 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NCC(C)(C)CN.Cl.Cl.
What is the InChIKey of 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is DMEONRQEEFEZMD-ZQZMTFNBSA-N. The full InChI is InChI=1S/C18H28N2.2ClH/c1-4-15(10-14-8-6-5-7-9-14)16-11-17(16)20-13-18(2,3)12-19;;/h5-10,16-17,20H,4,11-13,19H2,1-3H3;2*1H/b15-10+;;/t16-,17+;;/m0../s1.
What are the key properties of 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride?
2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 345.36 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 135351344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).