N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine

C21H30N2 — CID 67159344

IUPACN'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine
SMILESNCCN([C@@H]1C[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2/c22-6-7-23(20-11-19(20)18-4-2-1-3-5-18)21-12-15-8-16(13-21)10-17(9-15)14-21/h1-5,15-17,19-20H,6-14,22H2/t15?,16?,17?,19-,20+,21?/m0/s1
InChIKeyPPIXDKQIKQQIHU-BVZWOAMPSA-N
MW310.48 g/mol
LogP3.77
Rot. Bonds5

About N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine

N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine (PubChem CID 67159344) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine
PubChem CID67159344
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC NameN'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine
SMILESNCCN([C@@H]1C[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2/c22-6-7-23(20-11-19(20)18-4-2-1-3-5-18)21-12-15-8-16(13-21)10-17(9-15)14-21/h1-5,15-17,19-20H,6-14,22H2/t15?,16?,17?,19-,20+,21?/m0/s1
InChIKeyPPIXDKQIKQQIHU-BVZWOAMPSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine?
The IUPAC name of N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine (CID 67159344) is N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine?
The canonical SMILES for N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine is NCCN([C@@H]1C[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine?
The InChIKey is PPIXDKQIKQQIHU-BVZWOAMPSA-N. The full InChI is InChI=1S/C21H30N2/c22-6-7-23(20-11-19(20)18-4-2-1-3-5-18)21-12-15-8-16(13-21)10-17(9-15)14-21/h1-5,15-17,19-20H,6-14,22H2/t15?,16?,17?,19-,20+,21?/m0/s1.
What are the key properties of N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine?
N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine has a molecular weight of 310.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantyl)-N'-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine is sourced from PubChem (CID 67159344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).