(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine

C18H28N2 — CID 66573628

IUPAC(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC[C@@H](N)c1ccccc1)C2
InChIInChI=1S/C18H28N2/c1-17(2)14-9-10-18(17,3)16(11-14)20-12-15(19)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12,19H2,1-3H3/t14-,15-,16-,18+/m1/s1
InChIKeyPWEGUOGTMXTSQD-KONPQCLYSA-N
MW272.44 g/mol
LogP3.49
Rot. Bonds4

About (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine

(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine (PubChem CID 66573628) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
PubChem CID66573628
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC[C@@H](N)c1ccccc1)C2
InChIInChI=1S/C18H28N2/c1-17(2)14-9-10-18(17,3)16(11-14)20-12-15(19)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12,19H2,1-3H3/t14-,15-,16-,18+/m1/s1
InChIKeyPWEGUOGTMXTSQD-KONPQCLYSA-N
XLogP3.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine (CID 66573628) is (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC[C@@H](N)c1ccccc1)C2.
What is the InChIKey of (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine?
The InChIKey is PWEGUOGTMXTSQD-KONPQCLYSA-N. The full InChI is InChI=1S/C18H28N2/c1-17(2)14-9-10-18(17,3)16(11-14)20-12-15(19)13-7-5-4-6-8-13/h4-8,14-16,20H,9-12,19H2,1-3H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine?
(1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine has a molecular weight of 272.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-N'-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethane-1,2-diamine is sourced from PubChem (CID 66573628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).